N-(2-methylphenyl)-4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 429959
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2c(C)cccc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)Nc1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-17-6-2-3-8-20(17)25-22(28)26-13-9-18(10-14-26)21-24-12-15-27(21)16-19-7-4-5-11-23-19/h2-8,11-12,15,18H,9-10,13-14,16H2,1H3,(H,25,28)
• InChIKey: PFLNJMJOKWFMPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.609055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1702764
• LogD (pH = 7.4): 2.8955283
• Log P: 2.9244297
• 摩尔折射率: 110.4542 cm^3
• 极化性: 41.60976 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4