4-amino-N-{4-[(2-phenylethyl)carbamoyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 511265
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCC(CC1)N)Nc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: NC1CCN(CC1)C(=O)Nc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c22-18-11-14-25(15-12-18)21(27)24-19-8-6-17(7-9-19)20(26)23-13-10-16-4-2-1-3-5-16/h1-9,18H,10-15,22H2,(H,23,26)(H,24,27)
• InChIKey: DFRJKMADPWGHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N-{4-[(2-phenylethyl)carbamoyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 4-amino-N-{4-[(2-phenylethyl)carbamoyl]phenyl}piperidine-1-carboxamide
• 别名: 4-amino-N-(4-{[(2-phenylethyl)amino]carbonyl}phenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.835367
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3944328
• LogD (pH = 7.4): -0.8254409
• Log P: 1.6233913
• 摩尔折射率: 108.1156 cm^3
• 极化性: 40.61374 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.25
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5