N-[(3R,4R)-3-hydroxy-1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 822651
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)O
• InChI: InChI=1S/C19H21N3O4/c1-12-5-6-16(23)13(10-12)19(26)22-9-7-14(17(24)11-22)21-18(25)15-4-2-3-8-20-15/h2-6,8,10,14,17,23-24H,7,9,11H2,1H3,(H,21,25)/t14-,17-/m1/s1
• InChIKey: YITSTQYYNARPNR-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.529102
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.492756
• LogD (pH = 7.4): 1.4622756
• Log P: 1.4931763
• 摩尔折射率: 96.0162 cm^3
• 极化性: 36.208183 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: -0.14
• LOG S: -2.4
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3