1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 707363
• 分子式: C19H25ClFN3
• 平均质量: 349.8733032
• 单一同位素质量: 349.17210372
• SMILES: c1(n(ccn1)C(C)C)C1CCN(Cc2c(c(ccc2Cl)C)F)CC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCC(CC1)c1nccn1C(C)C)F)C
• InChI: InChI=1S/C19H25ClFN3/c1-13(2)24-11-8-22-19(24)15-6-9-23(10-7-15)12-16-17(20)5-4-14(3)18(16)21/h4-5,8,11,13,15H,6-7,9-10,12H2,1-3H3
• InChIKey: PZZYXYJJFOLXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-(6-chloro-2-fluoro-3-methylbenzyl)-4-(1-isopropyl-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): 1.8490967
• LogD (pH = 7.4): 4.001527
• Log P: 4.4461665
• 摩尔折射率: 97.9189 cm^3
• 极化性: 37.23614 Å^3
• 极化表面积: 21.06 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: 3.44
• LOG S: -3.68
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4