3-hydroxy-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 597118
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: C(=O)(N1CCC(NC(=O)c2ncccc2O)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1ncccc1O
• InChI: InChI=1S/C16H22N4O4/c21-13-2-1-5-17-14(13)15(22)18-12-3-6-19(7-4-12)16(23)20-8-10-24-11-9-20/h1-2,5,12,21H,3-4,6-11H2,(H,18,22)
• InChIKey: YHXBQFVHUCDEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: 3-hydroxy-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5395274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29273102
• LogD (pH = 7.4): -0.5187448
• Log P: -0.28881863
• 摩尔折射率: 86.752 cm^3
• 极化性: 32.97357 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.23
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2