N-(3-methylphenyl)-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 630369
• 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)Nc2cc(ccc2)C)CC1)Cc1ccncc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-17-3-2-4-20(15-17)25-22(28)26-12-7-19(8-13-26)21-24-11-14-27(21)16-18-5-9-23-10-6-18/h2-6,9-11,14-15,19H,7-8,12-13,16H2,1H3,(H,25,28)
• InChIKey: ZBWRPZLUQBMRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-methylphenyl)-4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(3-methylphenyl)-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.430189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9132794
• LogD (pH = 7.4): 2.8096702
• Log P: 2.8429577
• 摩尔折射率: 110.9764 cm^3
• 极化性: 41.60671 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