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

• ChemBase编号: 385007
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H21N3O4/c1-12-13(5-4-7-16(12)23)19(26)22-10-8-14(17(24)11-22)21-18(25)15-6-2-3-9-20-15/h2-7,9,14,17,23-24H,8,10-11H2,1H3,(H,21,25)/t14-,17-/m1/s1
• InChIKey: XYBQRTVYPNKIQO-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(3-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(3-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3-hydroxy-2-methylbenzoyl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.277007
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8430871
• LogD (pH = 7.4): 0.837484
• Log P: 0.84317636
• 摩尔折射率: 96.0162 cm^3
• 极化性: 36.20845 Å^3
• 极化表面积: 102.76 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: 3
• Log P: -0.5
• LOG S: -2.09
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3