N-ethyl-1-(5-methoxy-1H-indole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 466972
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(C(=O)N2CC(N(Cc3ccncc3)CC)CCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1cc2c([nH]1)ccc(c2)OC)Cc1ccncc1
• InChI: InChI=1S/C23H28N4O2/c1-3-26(15-17-8-10-24-11-9-17)19-5-4-12-27(16-19)23(28)22-14-18-13-20(29-2)6-7-21(18)25-22/h6-11,13-14,19,25H,3-5,12,15-16H2,1-2H3
• InChIKey: HSGLPAYHRCXBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(5-methoxy-1H-indole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(5-methoxy-1H-indole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(5-methoxy-1H-indol-2-yl)carbonyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 12.655356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40718937
• LogD (pH = 7.4): 1.3425331
• Log P: 2.4801478
• 摩尔折射率: 114.7916 cm^3
• 极化性: 45.124153 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4