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

• ChemBase编号: 384048
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)C(C)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C(C)C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H27N3O2/c1-16(2)24(29)27-12-6-9-19(15-27)23(28)25-20-10-5-8-17(13-20)22-14-18-7-3-4-11-21(18)26-22/h3-5,7-8,10-11,13-14,16,19,26H,6,9,12,15H2,1-2H3,(H,25,28)
• InChIKey: WKBZHHDPMVUYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-isobutyryl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9898942
• LogD (pH = 7.4): 3.9898942
• Log P: 3.9898944
• 摩尔折射率: 116.0661 cm^3
• 极化性: 46.628082 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.92
• LOG S: -6.15
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3