3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 794463
• 分子式: C23H27F2N3O3
• 平均质量: 431.4755864
• 单一同位素质量: 431.20204818
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H27F2N3O3/c1-31-19-8-6-18(7-9-19)27-23(30)28-12-2-3-16(15-28)5-11-22(29)26-14-17-4-10-20(24)21(25)13-17/h4,6-10,13,16H,2-3,5,11-12,14-15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: WUBRECZRSVXZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-{3-[(3,4-difluorobenzyl)amino]-3-oxopropyl}-N-(4-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.777107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3779364
• LogD (pH = 7.4): 3.3779364
• Log P: 3.3779364
• 摩尔折射率: 115.0996 cm^3
• 极化性: 43.050434 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6