3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2,4-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 663168
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Nc2c(cc(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H30N4O/c1-16-8-9-20(17(2)13-16)24-22(27)26-11-4-7-19(15-26)21-23-10-12-25(21)14-18-5-3-6-18/h8-10,12-13,18-19H,3-7,11,14-15H2,1-2H3,(H,24,27)
• InChIKey: GRRUPTKIKHORFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2,4-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-N-(2,4-dimethylphenyl)piperidine-1-carboxamide
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2,4-dimethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.995365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5640018
• LogD (pH = 7.4): 4.2018495
• Log P: 4.230632
• 摩尔折射率: 109.9509 cm^3
• 极化性: 41.315075 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4