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

• ChemBase编号: 853044
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)CCCn2nccc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C18H23N5O3/c24-16-13-22(17(25)6-3-10-23-11-4-9-20-23)12-7-14(16)21-18(26)15-5-1-2-8-19-15/h1-2,4-5,8-9,11,14,16,24H,3,6-7,10,12-13H2,(H,21,26)/t14-,16-/m1/s1
• InChIKey: GEHNGRUFBZZHGL-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5928987
• LogD (pH = 7.4): -0.59274733
• Log P: -0.5927453
• 摩尔折射率: 106.1803 cm^3
• 极化性: 36.397503 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.4
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6