1-(4-tert-butylbenzoyl)-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 605271
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C24H33N3O/c1-24(2,3)21-11-9-19(10-12-21)23(28)27-14-5-8-20(17-27)22-25-13-15-26(22)16-18-6-4-7-18/h9-13,15,18,20H,4-8,14,16-17H2,1-3H3
• InChIKey: YVQWYNUKBNJKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzoyl)-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(4-tert-butylbenzoyl)-3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(4-tert-butylbenzoyl)-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0286837
• LogD (pH = 7.4): 4.6665373
• Log P: 4.695321
• 摩尔折射率: 114.0731 cm^3
• 极化性: 43.73777 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.2
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5