N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 736165
• 分子式: C23H29ClN4O
• 平均质量: 412.95556
• 单一同位素质量: 412.20298925
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C23H29ClN4O/c1-18-21(24)10-5-11-22(18)25-23(29)28-12-6-9-20(17-28)27-15-13-26(14-16-27)19-7-3-2-4-8-19/h2-5,7-8,10-11,20H,6,9,12-17H2,1H3,(H,25,29)
• InChIKey: ILJDAMXHMCULGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-2-methylphenyl)-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.298391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.46397
• LogD (pH = 7.4): 4.174928
• Log P: 4.6646776
• 摩尔折射率: 121.016 cm^3
• 极化性: 45.507046 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: 3.66
• LOG S: -5.76
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3