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

• ChemBase编号: 671198
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-20-15-25(10-8-19(20)24-21(28)17-5-4-9-22-12-17)13-16-11-23-26(14-16)18-6-2-1-3-7-18/h1-7,9,11-12,14,19-20,27H,8,10,13,15H2,(H,24,28)/t19-,20-/m1/s1
• InChIKey: NQAWOZWUCICGJD-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8827102
• LogD (pH = 7.4): 0.695895
• Log P: 0.9766928
• 摩尔折射率: 107.3987 cm^3
• 极化性: 41.396793 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 0.53
• LOG S: -2.4
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5