N-(4-methoxy-2-methylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide

• ChemBase编号: 436196
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: C(=O)(N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H34N4O3/c1-19-17-21(31-2)10-11-22(19)26-25(30)29-12-6-7-20(18-29)27-13-15-28(16-14-27)23-8-4-5-9-24(23)32-3/h4-5,8-11,17,20H,6-7,12-16,18H2,1-3H3,(H,26,30)
• InChIKey: WKYYZXWSHNGVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.247153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8328606
• LogD (pH = 7.4): 3.4350953
• Log P: 3.7452905
• 摩尔折射率: 129.1376 cm^3
• 极化性: 48.679688 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: 2.77
• LOG S: -4.95
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3