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

• ChemBase编号: 439386
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)Cc2onc(c2)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)Cc1onc(c1)C
• InChI: InChI=1S/C17H20N4O4/c1-11-8-12(25-20-11)9-16(23)21-7-5-13(15(22)10-21)19-17(24)14-4-2-3-6-18-14/h2-4,6,8,13,15,22H,5,7,9-10H2,1H3,(H,19,24)/t13-,15-/m1/s1
• InChIKey: UAMVDHYEGLUHFB-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(3-methylisoxazol-5-yl)acetyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9706195
• LogD (pH = 7.4): -0.970598
• Log P: -0.9705976
• 摩尔折射率: 88.9565 cm^3
• 极化性: 33.700546 Å^3
• 极化表面积: 108.56 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: 6
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.93
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 4