N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 398455
• Molecular Formular: C29H32ClN5O3
• Molecular Mass: 534.04908
• Monoisotopic Mass: 533.21936759
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)CCOC)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)n1cccn1)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C29H32ClN5O3/c1-38-15-14-34(29(37)22-6-9-26(10-7-22)35-13-3-11-31-35)19-24-16-23-5-8-25(30)17-27(23)32-28(24)33-12-2-4-21(18-33)20-36/h3,5-11,13,16-17,21,36H,2,4,12,14-15,18-20H2,1H3
• InChIKey: PGOGVSOYHVJTSS-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)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-4-(pyrazol-1-yl)benzamide
• Synonyms: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2662554
• LogD (pH = 7.4): 4.318266
• Log P: 4.318972
• Molar Refractivity: 150.8593 cm^3
• Polarizability: 58.43663 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.98
• LOG S: -7.46
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 8