N-(2-chloro-6-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 391815
• 分子式: C23H29ClN4O
• 平均质量: 412.95556
• 单一同位素质量: 412.20298925
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C23H29ClN4O/c1-18-7-5-11-21(24)22(18)25-23(29)28-12-6-10-20(17-28)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-5,7-9,11,20H,6,10,12-17H2,1H3,(H,25,29)
• InChIKey: UHKFNNLDBNSBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.149285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4841576
• LogD (pH = 7.4): 4.189238
• Log P: 4.6646776
• 摩尔折射率: 121.016 cm^3
• 极化性: 45.520676 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: 3.1
• LOG S: -5.47
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3