N-(furan-2-ylmethyl)-1-(1H-indole-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 529221
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1c[nH]c2c1cccc2)NCc1ccco1
• InChI: InChI=1S/C20H21N3O3/c24-19(22-12-15-4-3-11-26-15)14-7-9-23(10-8-14)20(25)17-13-21-18-6-2-1-5-16(17)18/h1-6,11,13-14,21H,7-10,12H2,(H,22,24)
• InChIKey: HFSXLMXZFBLBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(1H-indole-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(1H-indole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-(1H-indol-3-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.179569
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6445639
• LogD (pH = 7.4): 1.6445634
• Log P: 1.6445642
• 摩尔折射率: 98.1206 cm^3
• 极化性: 38.19438 Å^3
• 极化表面积: 78.34 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -4.62
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4