3-hydroxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 560028
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(c1ncccc1O)N(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ncccc1O)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O3/c1-28-14-13-24-11-6-18(7-12-24)16-25(15-17-4-9-22-10-5-17)21(27)20-19(26)3-2-8-23-20/h2-5,8-10,18,26H,6-7,11-16H2,1H3
• InChIKey: IPSVVAPELUOOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• 别名: 3-hydroxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5015063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0421139
• LogD (pH = 7.4): 0.6288246
• Log P: 0.8318672
• 摩尔折射率: 108.1501 cm^3
• 极化性: 41.479588 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.64
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8