N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-cyclopentyl-N-(2-methoxyethyl)acetamide

• ChemBase ID: 323034
• Molecular Formular: C26H36ClN3O3
• Molecular Mass: 474.03534
• Monoisotopic Mass: 473.24451971
• SMILES: c1(c(CN(C(=O)CC2CCCC2)CCOC)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: COCCN(C(=O)CC1CCCC1)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C26H36ClN3O3/c1-33-12-11-29(25(32)13-19-5-2-3-6-19)17-22-14-21-8-9-23(27)15-24(21)28-26(22)30-10-4-7-20(16-30)18-31/h8-9,14-15,19-20,31H,2-7,10-13,16-18H2,1H3
• InChIKey: NODWWWCYWADTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-cyclopentyl-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-cyclopentyl-N-(2-methoxyethyl)acetamide
• Synonyms: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-2-cyclopentyl-N-(2-methoxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.183846
• LogD (pH = 7.4): 4.2358084
• Log P: 4.236514
• Molar Refractivity: 133.0034 cm^3
• Polarizability: 52.303864 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -5.93
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 8