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

• ChemBase编号: 478715
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CCC=C)CCC2)ccc1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O2/c1-2-3-13-24(29)28-14-7-10-20(17-28)25(30)26-21-11-6-9-18(15-21)23-16-19-8-4-5-12-22(19)27-23/h2,4-6,8-9,11-12,15-16,20,27H,1,3,7,10,13-14,17H2,(H,26,30)
• InChIKey: PFPSIKLEWZBAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-(4-pentenoyl)-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): 4.0320573
• LogD (pH = 7.4): 4.0320573
• Log P: 4.0320573
• 摩尔折射率: 120.7377 cm^3
• 极化性: 48.241653 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: 4.18
• LOG S: -6.49
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6