4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 592050
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)Nc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1ccnc1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-17-22-10-15-25(17)12-6-18-7-13-26(14-8-18)21(28)24-19-4-2-5-20(16-19)27-11-3-9-23-27/h2-5,9-11,15-16,18H,6-8,12-14H2,1H3,(H,24,28)
• InChIKey: IIYIRPGKSBNTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.17954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2629803
• LogD (pH = 7.4): 2.0308719
• Log P: 2.2759502
• 摩尔折射率: 111.062 cm^3
• 极化性: 41.831757 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.16
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5