1-(1-carbamoylethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 509400
• 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(C(=O)N)C)CC2)ccc1
• Canonical SMILES: NC(=O)C(N1CCC(CC1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H26N4O2/c1-15(22(24)28)27-11-9-16(10-12-27)23(29)25-19-7-4-6-17(13-19)21-14-18-5-2-3-8-20(18)26-21/h2-8,13-16,26H,9-12H2,1H3,(H2,24,28)(H,25,29)
• InChIKey: ZXWKDYTULFLDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-carbamoylethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1-carbamoylethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-1-methyl-2-oxoethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.806782
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.50019366
• LogD (pH = 7.4): 2.1803694
• Log P: 2.6033754
• 摩尔折射率: 115.1482 cm^3
• 极化性: 46.301025 Å^3
• 极化表面积: 91.22 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: 3
• Log P: 2.54
• LOG S: -4.22
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5