1-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 691122
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: c1(CN2C(CCn3cncc3)CCCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCCCC1CCn1ccnc1)F)F
• InChI: InChI=1S/C18H23F2N3O/c1-24-17-6-5-16(19)18(20)15(17)12-23-9-3-2-4-14(23)7-10-22-11-8-21-13-22/h5-6,8,11,13-14H,2-4,7,9-10,12H2,1H3
• InChIKey: FJZLMLSRFYFARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-[2-(imidazol-1-yl)ethyl]piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59781075
• LogD (pH = 7.4): 2.4550076
• Log P: 2.919395
• 摩尔折射率: 90.1148 cm^3
• 极化性: 34.048023 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.88
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6