1-[1-(1-methyl-1H-indole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 472197
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-17(26)23(18-8-4-3-5-9-18)12-14-25(15-13-23)22(27)20-16-24(2)21-11-7-6-10-19(20)21/h3-11,16H,12-15H2,1-2H3
• InChIKey: FHWVTAQRQCTQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-indole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(1-methylindole-3-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(1-methyl-1H-indol-3-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6862307
• LogD (pH = 7.4): 3.6862307
• Log P: 3.6862307
• 摩尔折射率: 107.442 cm^3
• 极化性: 41.987793 Å^3
• 极化表面积: 42.31 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: 0
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3