1-{2-[(4-butylphenyl)carbamoyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 570666
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C1CCN(CCC(=O)Nc2ccc(cc2)CCCC)CC1)N
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)CCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H29N3O2/c1-2-3-4-15-5-7-17(8-6-15)21-18(23)11-14-22-12-9-16(10-13-22)19(20)24/h5-8,16H,2-4,9-14H2,1H3,(H2,20,24)(H,21,23)
• InChIKey: FEHNWUHAPOGDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-butylphenyl)carbamoyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(4-butylphenyl)carbamoyl]ethyl}piperidine-4-carboxamide
• 别名: 1-{3-[(4-butylphenyl)amino]-3-oxopropyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.451155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.787227
• LogD (pH = 7.4): 0.76606226
• Log P: 2.4527628
• 摩尔折射率: 98.0977 cm^3
• 极化性: 37.392326 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.62
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8