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

• ChemBase编号: 738255
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C19H21N3O4/c1-12-4-5-14(16(23)9-12)19(26)22-8-6-15(17(24)11-22)21-18(25)13-3-2-7-20-10-13/h2-5,7,9-10,15,17,23-24H,6,8,11H2,1H3,(H,21,25)/t15-,17-/m1/s1
• InChIKey: XISVQLUNPQOKKJ-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.276378
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1015291
• LogD (pH = 7.4): 1.0534652
• Log P: 1.107326
• 摩尔折射率: 96.3882 cm^3
• 极化性: 36.20396 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: 0.08
• LOG S: -2.59
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3