N-(3-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 371864
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-19-7-5-8-20(17-19)24-23(28)27-12-6-11-22(18-27)26-15-13-25(14-16-26)21-9-3-2-4-10-21/h2-5,7-10,17,22H,6,11-16,18H2,1H3,(H,24,28)
• InChIKey: WDFISBASSINMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• 别名: N-(3-methylphenyl)-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.42082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8566011
• LogD (pH = 7.4): 3.568501
• Log P: 4.060633
• 摩尔折射率: 116.2112 cm^3
• 极化性: 43.656914 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.16
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3