1-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 773668
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C19H26FN3O/c1-22-12-10-21-19(22)9-7-16-5-3-4-11-23(16)14-15-6-8-17(24-2)13-18(15)20/h6,8,10,12-13,16H,3-5,7,9,11,14H2,1-2H3
• InChIKey: MARAINZZCGTDEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-(2-fluoro-4-methoxybenzyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17751843
• LogD (pH = 7.4): 2.1396463
• Log P: 3.238326
• 摩尔折射率: 94.338 cm^3
• 极化性: 36.1152 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: 2.68
• LOG S: -2.9
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6