1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 703688
• 分子式: C21H25ClFN3O
• 平均质量: 389.8941032
• 单一同位素质量: 389.16701834
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCC(CC1)c1nccn1CC1CCC1)Cl)C
• InChI: InChI=1S/C21H25ClFN3O/c1-14-5-6-17(23)18(19(14)22)21(27)25-10-7-16(8-11-25)20-24-9-12-26(20)13-15-3-2-4-15/h5-6,9,12,15-16H,2-4,7-8,10-11,13H2,1H3
• InChIKey: HZBOZVOULDRWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[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): 3.574173
• LogD (pH = 7.4): 4.2240076
• Log P: 4.254525
• 摩尔折射率: 105.6236 cm^3
• 极化性: 39.79014 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.79
• LOG S: -4.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4