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

• ChemBase编号: 846418
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-19-14-26(11-9-17(19)24-21(28)18-8-4-5-10-22-18)13-16-12-23-25-20(16)15-6-2-1-3-7-15/h1-8,10,12,17,19,27H,9,11,13-14H2,(H,23,25)(H,24,28)/t17-,19-/m1/s1
• InChIKey: PVLMZJIIASFRJA-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931528
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.82262623
• LogD (pH = 7.4): 0.93775946
• Log P: 1.6139843
• 摩尔折射率: 107.1166 cm^3
• 极化性: 42.08283 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -2.31
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5