N-(1H-indol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 712034
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H26N4O/c28-23(25-20-5-6-22-18(15-20)7-11-24-22)26-13-9-21(10-14-26)27-12-8-17-3-1-2-4-19(17)16-27/h1-7,11,15,21,24H,8-10,12-14,16H2,(H,25,28)
• InChIKey: FCPBRFAGPQDEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1H-indol-5-yl)piperidine-1-carboxamide
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-yl)-N-1H-indol-5-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.197228
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.06515416
• LogD (pH = 7.4): 1.700906
• Log P: 3.2146926
• 摩尔折射率: 113.8509 cm^3
• 极化性: 44.058304 Å^3
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.64
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 2