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

• ChemBase编号: 433620
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)C1CCOCC1
• InChI: InChI=1S/C17H23N3O4/c21-15-11-20(17(23)12-5-9-24-10-6-12)8-4-13(15)19-16(22)14-3-1-2-7-18-14/h1-3,7,12-13,15,21H,4-6,8-11H2,(H,19,22)/t13-,15-/m1/s1
• InChIKey: YTHJEIXTMOXQDU-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(oxane-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(oxane-4-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7998661
• LogD (pH = 7.4): -0.7998487
• Log P: -0.7998483
• 摩尔折射率: 87.0743 cm^3
• 极化性: 33.65655 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.96
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3