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

• ChemBase编号: 638976
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2c(n3nccc3)cccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-24-14-10-21-19(24)18(27)15-7-12-25(13-8-15)20(28)23-16-5-2-3-6-17(16)26-11-4-9-22-26/h2-6,9-11,14-15,18,27H,7-8,12-13H2,1H3,(H,23,28)
• InChIKey: LTSMBYBUSGDTPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.423666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9410974
• LogD (pH = 7.4): 1.2960099
• Log P: 1.3040435
• 摩尔折射率: 107.8315 cm^3
• 极化性: 40.693733 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: 1.02
• LOG S: -2.85
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4