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

• ChemBase编号: 699351
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)Cn2ncc(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)Cn1ncc(c1)C
• InChI: InChI=1S/C17H21N5O3/c1-12-8-19-22(9-12)11-16(24)21-7-5-13(15(23)10-21)20-17(25)14-4-2-3-6-18-14/h2-4,6,8-9,13,15,23H,5,7,10-11H2,1H3,(H,20,25)/t13-,15-/m1/s1
• InChIKey: AAZVZRMWYFSGOJ-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6051177
• LogD (pH = 7.4): -0.6049995
• Log P: -0.6049979
• 摩尔折射率: 101.7671 cm^3
• 极化性: 34.49089 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -0.77
• LOG S: -2.36
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4