1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 338573
• 分子式: C21H31F2N3O2
• 平均质量: 395.4865464
• 单一同位素质量: 395.23843369
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H31F2N3O2/c1-28-12-8-24-21(27)17-3-2-9-26(15-17)19-6-10-25(11-7-19)14-16-4-5-18(22)13-20(16)23/h4-5,13,17,19H,2-3,6-12,14-15H2,1H3,(H,24,27)
• InChIKey: CDAYIQRDSXJRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2,4-difluorobenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.838068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0532253
• LogD (pH = 7.4): -0.81877595
• Log P: 1.8256286
• 摩尔折射率: 106.4749 cm^3
• 极化性: 40.796143 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7