N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 743280
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: [nH]1c2c(c3c1ccc(C(=O)NC1CN(C4CCN(CC4)C)CCC1)c3)CCCC2
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C24H34N4O/c1-27-13-10-19(11-14-27)28-12-4-5-18(16-28)25-24(29)17-8-9-23-21(15-17)20-6-2-3-7-22(20)26-23/h8-9,15,18-19,26H,2-7,10-14,16H2,1H3,(H,25,29)
• InChIKey: DTAJSLSIEQPREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.048386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8371289
• LogD (pH = 7.4): 0.8271575
• Log P: 2.8736873
• 摩尔折射率: 119.3147 cm^3
• 极化性: 46.727966 Å^3
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.49
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 3