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

• ChemBase编号: 346592
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: C(=O)(N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)Nc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O2/c1-30-22-7-3-2-6-21(22)27-15-13-26(14-16-27)20-5-4-12-28(17-20)23(29)25-19-10-8-18(24)9-11-19/h2-3,6-11,20H,4-5,12-17H2,1H3,(H,25,29)
• InChIKey: VWJJGOLTXOHWRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.707286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6342919
• LogD (pH = 7.4): 3.2296557
• Log P: 3.5322423
• 摩尔折射率: 117.8496 cm^3
• 极化性: 44.057747 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.92
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3