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

• ChemBase编号: 422373
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: c12c3c([nH]c1ccc(C(=O)N(CC1CCN(C4CCN(CC4)C)CC1)CC)c2)CCCC3
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C27H40N4O/c1-3-30(19-20-10-16-31(17-11-20)22-12-14-29(2)15-13-22)27(32)21-8-9-26-24(18-21)23-6-4-5-7-25(23)28-26/h8-9,18,20,22,28H,3-7,10-17,19H2,1-2H3
• InChIKey: NDGHLKIJPFAWJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.82682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6273972
• LogD (pH = 7.4): 0.69904286
• Log P: 3.457369
• 摩尔折射率: 133.9988 cm^3
• 极化性: 52.265175 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.86
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4