1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 862425
• 分子式: C20H25ClFN3
• 平均质量: 361.8840032
• 单一同位素质量: 361.17210372
• SMILES: n1(c(ncc1)C1CCN(Cc2c(Cl)cccc2F)CC1)CC1CCC1
• Canonical SMILES: Fc1cccc(c1CN1CCC(CC1)c1nccn1CC1CCC1)Cl
• InChI: InChI=1S/C20H25ClFN3/c21-18-5-2-6-19(22)17(18)14-24-10-7-16(8-11-24)20-23-9-12-25(20)13-15-3-1-4-15/h2,5-6,9,12,15-16H,1,3-4,7-8,10-11,13-14H2
• InChIKey: JNEMHHWPZJJRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(2-chloro-6-fluorobenzyl)-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): 1.9333503
• LogD (pH = 7.4): 4.0074015
• Log P: 4.384508
• 摩尔折射率: 100.2533 cm^3
• 极化性: 38.42925 Å^3
• 极化表面积: 21.06 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: 3.56
• LOG S: -3.87
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5