N-(3,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 561085
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H32N4O/c1-19-10-11-21(17-20(19)2)25-24(29)28-12-6-9-23(18-28)27-15-13-26(14-16-27)22-7-4-3-5-8-22/h3-5,7-8,10-11,17,23H,6,9,12-16,18H2,1-2H3,(H,25,29)
• InChIKey: XGUDROSOWGYBMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.793729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3621914
• LogD (pH = 7.4): 4.076282
• Log P: 4.5740542
• 摩尔折射率: 121.2524 cm^3
• 极化性: 45.422222 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: -5.72
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3