1-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 844810
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C(=O)(c1ncccc1O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C20H30N4O4/c1-28-13-9-22-19(26)15-4-3-10-24(14-15)16-6-11-23(12-7-16)20(27)18-17(25)5-2-8-21-18/h2,5,8,15-16,25H,3-4,6-7,9-14H2,1H3,(H,22,26)
• InChIKey: IHPYZTJLBQQNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(3-hydroxypyridin-2-yl)carbonyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.468623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3107505
• LogD (pH = 7.4): -0.7522183
• Log P: -0.5358594
• 摩尔折射率: 105.8232 cm^3
• 极化性: 40.67111 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.55
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6