4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 662341
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1cncc1)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(13-17(23-24)16-5-3-2-4-6-16)22-19(27)26-10-7-20(28,8-11-26)14-25-12-9-21-15-25/h2-6,9,12-13,15,28H,7-8,10-11,14H2,1H3,(H,22,27)
• InChIKey: BDFYGZWYQJLXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(imidazol-1-ylmethyl)-N-(2-methyl-5-phenylpyrazol-3-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.142657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49340925
• LogD (pH = 7.4): 0.95796585
• Log P: 1.0237447
• 摩尔折射率: 117.8664 cm^3
• 极化性: 41.288208 Å^3
• 极化表面积: 88.21 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.7
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4