N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 443691
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c[nH]c(=O)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(=O)[nH]c1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H28FN3O3/c1-29-13-12-26(22(28)18-6-7-21(27)24-14-18)15-17-8-10-25(11-9-17)16-19-4-2-3-5-20(19)23/h2-7,14,17H,8-13,15-16H2,1H3,(H,24,27)
• InChIKey: FWYVMFRZQRPWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.089779
• LogD (pH = 7.4): 0.67656535
• Log P: 1.3999317
• 摩尔折射率: 111.8017 cm^3
• 极化性: 42.15939 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.72
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 8