3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2-fluoro-6-methoxybenzoyl)piperidine

• ChemBase编号: 756020
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2c(F)cccc2OC)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC(C1)c1nccn1CC1CCC1)F
• InChI: InChI=1S/C21H26FN3O2/c1-27-18-9-3-8-17(22)19(18)21(26)25-11-4-7-16(14-25)20-23-10-12-24(20)13-15-5-2-6-15/h3,8-10,12,15-16H,2,4-7,11,13-14H2,1H3
• InChIKey: APRMNDHJTIBJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2-fluoro-6-methoxybenzoyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2-fluoro-6-methoxybenzoyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2-fluoro-6-methoxybenzoyl)piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4686582
• LogD (pH = 7.4): 3.1065118
• Log P: 3.1352952
• 摩尔折射率: 102.0868 cm^3
• 极化性: 38.646133 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5