N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylpropanamide

• ChemBase编号: 427341
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(C(N(C(=O)C(C)C)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)Cc1ccccc1)C)C(C)C
• InChI: InChI=1S/C27H33N3O2/c1-19(2)26(31)29(3)25(17-20-9-5-4-6-10-20)21-13-15-30(16-14-21)27(32)24-18-22-11-7-8-12-23(22)28-24/h4-12,18-19,21,25,28H,13-17H2,1-3H3
• InChIKey: WTUNQBLWONLJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylpropanamide
• IUPAC传统名: N-{1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylpropanamide
• 别名: N-{1-[1-(1H-indol-2-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.330152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3207254
• LogD (pH = 7.4): 4.3207216
• Log P: 4.320726
• 摩尔折射率: 128.6733 cm^3
• 极化性: 50.575787 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.23
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5