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

• ChemBase编号: 569611
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H21N3O4/c23-12-13-3-5-14(6-4-13)19(26)22-9-7-16(17(24)11-22)21-18(25)15-2-1-8-20-10-15/h1-6,8,10,16-17,23-24H,7,9,11-12H2,(H,21,25)/t16-,17-/m1/s1
• InChIKey: HGGVWZBTSUPCTG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700492
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5249557
• LogD (pH = 7.4): -0.51994437
• Log P: -0.5198798
• 摩尔折射率: 96.182 cm^3
• 极化性: 36.28517 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.57
• LOG S: -1.76
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4