N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 634507
• Molecular Formular: C27H33ClN4O4
• Molecular Mass: 513.02832
• Monoisotopic Mass: 512.21903324
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CC(CO)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C27H33ClN4O4/c1-17-11-23(26(34)29-18(17)2)27(35)32(9-10-36-3)15-21-12-20-6-7-22(28)13-24(20)30-25(21)31-8-4-5-19(14-31)16-33/h6-7,11-13,19,33H,4-5,8-10,14-16H2,1-3H3,(H,29,34)
• InChIKey: OGJJSCKFCBXSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002488
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.599203
• LogD (pH = 7.4): 2.6510623
• Log P: 2.6518638
• Molar Refractivity: 143.4041 cm^3
• Polarizability: 54.879807 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -6.63
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 7