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

• ChemBase编号: 557714
• 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(c(F)ccc2)F)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H31F2N3O2/c1-28-13-9-24-21(27)17-5-3-10-26(15-17)18-7-11-25(12-8-18)14-16-4-2-6-19(22)20(16)23/h2,4,6,17-18H,3,5,7-15H2,1H3,(H,24,27)
• InChIKey: VLNCFEOKJSJVEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.81745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0468786
• LogD (pH = 7.4): -0.8034589
• Log P: 1.8256286
• 摩尔折射率: 106.4749 cm^3
• 极化性: 40.79401 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: 1.79
• LOG S: -3.61
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7