1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 632214
• 分子式: C21H31F2N3O2
• 平均质量: 395.4865464
• 单一同位素质量: 395.23843369
• SMILES: c1(CN2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)c(F)cccc1F
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H31F2N3O2/c1-28-13-9-24-21(27)16-4-3-10-26(14-16)17-7-11-25(12-8-17)15-18-19(22)5-2-6-20(18)23/h2,5-6,16-17H,3-4,7-15H2,1H3,(H,24,27)
• InChIKey: HJVSPULKAJPIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2,6-difluorobenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.77538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9518654
• LogD (pH = 7.4): -0.76924247
• Log P: 1.8256286
• 摩尔折射率: 106.4749 cm^3
• 极化性: 40.795998 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