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

• ChemBase编号: 398455
• 分子式: C29H32ClN5O3
• 平均质量: 534.04908
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2662554
• LogD (pH = 7.4): 4.318266
• Log P: 4.318972
• 摩尔折射率: 150.8593 cm^3
• 极化性: 58.43663 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.98
• LOG S: -7.46
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8