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

• ChemBase编号: 765628
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nccc1)c1cc(CN2C[C@H]([C@H](NC(=O)c3ccncc3)CC2)O)ccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H23N5O2/c27-20-15-25(12-7-19(20)24-21(28)17-5-9-22-10-6-17)14-16-3-1-4-18(13-16)26-11-2-8-23-26/h1-6,8-11,13,19-20,27H,7,12,14-15H2,(H,24,28)/t19-,20-/m1/s1
• InChIKey: MMOIXVJWNKNBSG-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5407474
• LogD (pH = 7.4): 0.231017
• Log P: 0.9766928
• 摩尔折射率: 107.3987 cm^3
• 极化性: 41.395844 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: 0.13
• LOG S: -3.37
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5