N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase编号: 677461
• 分子式: C35H37N3O6
• 平均质量: 595.68478
• 单一同位素质量: 595.26823592
• SMILES: c1(c(CN(C(=O)c2cc(cc(c2)OC)OC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCC(CC1)O
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCC(CC1)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H37N3O6/c1-41-29-15-26(16-30(18-29)42-2)35(40)38(19-22-6-7-32-33(12-22)44-21-43-32)20-27-14-25-13-23-4-3-5-24(23)17-31(25)36-34(27)37-10-8-28(39)9-11-37/h6-7,12-18,28,39H,3-5,8-11,19-21H2,1-2H3
• InChIKey: SAFVRQXFEBXYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-3,5-dimethoxybenzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.662649
• LogD (pH = 7.4): 5.199693
• Log P: 5.2139764
• 摩尔折射率: 168.1172 cm^3
• 极化性: 65.005035 Å^3
• 极化表面积: 93.59 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: 7
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.08
• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 6