N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-hydroxy-N-(2-methoxyethyl)pyridine-2-carboxamide

• ChemBase编号: 596353
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)c1ncc(cc1)O
• Canonical SMILES: COCCN(C(=O)c1ccc(cn1)O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H28FN3O3/c1-29-13-12-26(22(28)21-7-6-19(27)14-24-21)15-17-8-10-25(11-9-17)16-18-4-2-3-5-20(18)23/h2-7,14,17,27H,8-13,15-16H2,1H3
• InChIKey: AXZGGNOJGKLWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-hydroxy-N-(2-methoxyethyl)pyridine-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-hydroxy-N-(2-methoxyethyl)pyridine-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-5-hydroxy-N-(2-methoxyethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6133747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.024765726
• LogD (pH = 7.4): 1.6636378
• Log P: 1.8173664
• 摩尔折射率: 110.5234 cm^3
• 极化性: 42.04652 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.01
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8