4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-[2-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 432658
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1ccnc1)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C19H22N6O2/c26-18(22-16-4-1-2-5-17(16)25-10-3-8-21-25)24-11-6-19(27,7-12-24)14-23-13-9-20-15-23/h1-5,8-10,13,15,27H,6-7,11-12,14H2,(H,22,26)
• InChIKey: HJMDBOFEMYGIGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.473252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.029012896
• LogD (pH = 7.4): 0.493555
• Log P: 0.5593365
• 摩尔折射率: 103.3072 cm^3
• 极化性: 38.858368 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: 0.66
• LOG S: -2.44
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4