N4-[3-(1H-indol-2-yl)phenyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 684433
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(C(=O)N(C)C)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O2/c1-26(2)23(29)27-12-10-16(11-13-27)22(28)24-19-8-5-7-17(14-19)21-15-18-6-3-4-9-20(18)25-21/h3-9,14-16,25H,10-13H2,1-2H3,(H,24,28)
• InChIKey: ZNDBVKRERDPOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(1H-indol-2-yl)phenyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[3-(1H-indol-2-yl)phenyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[3-(1H-indol-2-yl)phenyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.810924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7042713
• LogD (pH = 7.4): 2.7042713
• Log P: 2.7042713
• 摩尔折射率: 115.4888 cm^3
• 极化性: 45.89616 Å^3
• 极化表面积: 68.44 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: 2
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.93
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 3