N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 546178
• 分子式: C31H31N5O3S
• 平均质量: 553.67454
• 单一同位素质量: 553.21476088
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1ccco1)N1CCC(CC1)O
• InChI: InChI=1S/C31H31N5O3S/c1-40-28-10-7-23-18-24(30(33-29(23)19-28)34-15-11-26(37)12-16-34)20-35(21-27-4-2-17-39-27)31(38)22-5-8-25(9-6-22)36-14-3-13-32-36/h2-10,13-14,17-19,26,37H,11-12,15-16,20-21H2,1H3
• InChIKey: LKJPKHBWRWEUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.530704
• LogD (pH = 7.4): 4.670562
• Log P: 4.6726823
• 摩尔折射率: 160.0542 cm^3
• 极化性: 61.70265 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.31
• LOG S: -8.26
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 7