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

• ChemBase编号: 394844
• 分子式: C18H23ClFN3
• 平均质量: 335.8467232
• 单一同位素质量: 335.15645365
• SMILES: c1(c(c(ccc1Cl)C)F)CN1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCCC(C1)Cn1ccnc1C)F)C
• InChI: InChI=1S/C18H23ClFN3/c1-13-5-6-17(19)16(18(13)20)12-22-8-3-4-15(10-22)11-23-9-7-21-14(23)2/h5-7,9,15H,3-4,8,10-12H2,1-2H3
• InChIKey: JYQRFUBFLDZYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-(6-chloro-2-fluoro-3-methylbenzyl)-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.72362036
• LogD (pH = 7.4): 2.9967582
• Log P: 3.7151213
• 摩尔折射率: 93.1955 cm^3
• 极化性: 35.399532 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: 2.79
• LOG S: -3.02
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4