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

• ChemBase编号: 707167
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)C(CC)CC)CCC2)ccc1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C26H31N3O2/c1-3-18(4-2)26(31)29-14-8-11-21(17-29)25(30)27-22-12-7-10-19(15-22)24-16-20-9-5-6-13-23(20)28-24/h5-7,9-10,12-13,15-16,18,21,28H,3-4,8,11,14,17H2,1-2H3,(H,27,30)
• InChIKey: ZJAGBUFBTFYQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylbutanoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-ethylbutanoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-ethylbutanoyl)-N-[3-(1H-indol-2-yl)phenyl]-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): 4.879031
• LogD (pH = 7.4): 4.8790317
• Log P: 4.8790317
• 摩尔折射率: 125.2681 cm^3
• 极化性: 50.32143 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 4.98
• LOG S: -6.75
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4