N-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 785610
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1)OC
• InChI: InChI=1S/C24H32N4O3/c1-30-21-10-11-23(31-2)22(17-21)25-24(29)28-12-6-9-20(18-28)27-15-13-26(14-16-27)19-7-4-3-5-8-19/h3-5,7-8,10-11,17,20H,6,9,12-16,18H2,1-2H3,(H,25,29)
• InChIKey: BRGUUDSBTGIUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.646224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0639774
• LogD (pH = 7.4): 2.7652364
• Log P: 3.231869
• 摩尔折射率: 124.0964 cm^3
• 极化性: 46.915478 Å^3
• 极化表面积: 57.28 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.44
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3