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

• ChemBase编号: 768677
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H23N5O3/c24-16-12-23(17(25)6-3-4-13-10-20-21-11-13)9-7-14(16)22-18(26)15-5-1-2-8-19-15/h1-2,5,8,10-11,14,16,24H,3-4,6-7,9,12H2,(H,20,21)(H,22,26)/t14-,16-/m1/s1
• InChIKey: VIYWSHFWIMCZSS-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871869
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.19335389
• LogD (pH = 7.4): -0.19319516
• Log P: -0.193193
• 摩尔折射率: 95.9349 cm^3
• 极化性: 36.396286 Å^3
• 极化表面积: 111.21 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: 3
• Log P: -0.59
• LOG S: -2.61
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 6