3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 693873
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Nc2c(ccc(c2)C)OC)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-8-9-20(28-2)19(13-16)24-22(27)26-11-4-7-18(15-26)21-23-10-12-25(21)14-17-5-3-6-17/h8-10,12-13,17-18H,3-7,11,14-15H2,1-2H3,(H,24,27)
• InChIKey: ODKLMGWHEJBDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.885847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8929088
• LogD (pH = 7.4): 3.5307434
• Log P: 3.5595393
• 摩尔折射率: 111.3729 cm^3
• 极化性: 42.069576 Å^3
• 极化表面积: 59.39 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: 2.92
• LOG S: -4.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5