N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 326235
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N[C@H]1[C@@H](CCNC1)O
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N[C@@H]1CNCC[C@H]1O
• InChI: InChI=1S/C16H20N4O3/c1-23-11-4-2-3-10(7-11)12-8-13(20-19-12)16(22)18-14-9-17-6-5-15(14)21/h2-4,7-8,14-15,17,21H,5-6,9H2,1H3,(H,18,22)(H,19,20)/t14-,15-/m1/s1
• InChIKey: FGOPZFZTHXYKSO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.485232
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.9119503
• LogD (pH = 7.4): -1.4085068
• Log P: -0.30553478
• 摩尔折射率: 86.0789 cm^3
• 极化性: 34.06885 Å^3
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.62
• LOG S: -2.29
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 4