N-{[1-(4-ethenylbenzoyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 392706
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)c2ccc(C=C)cc2)CCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N3O2/c1-2-17-9-11-19(12-10-17)24(29)27-13-5-6-18(16-27)15-25-23(28)22-14-20-7-3-4-8-21(20)26-22/h2-4,7-12,14,18,26H,1,5-6,13,15-16H2,(H,25,28)
• InChIKey: KEDWYULDNOLBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-ethenylbenzoyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(4-ethenylbenzoyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-{[1-(4-vinylbenzoyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4130595
• LogD (pH = 7.4): 3.4130557
• Log P: 3.4130597
• 摩尔折射率: 115.7954 cm^3
• 极化性: 44.653324 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.27
• LOG S: -6.55
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5