1-[(2-fluoro-5-methoxyphenyl)methyl]-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 347747
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(CN2CC(Cn3cncc3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)Cn1cncc1)F
• InChI: InChI=1S/C17H22FN3O/c1-22-16-4-5-17(18)15(9-16)12-20-7-2-3-14(10-20)11-21-8-6-19-13-21/h4-6,8-9,13-14H,2-3,7,10-12H2,1H3
• InChIKey: WRQBQCAYDCYSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-(imidazol-1-ylmethyl)piperidine
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4796022
• LogD (pH = 7.4): 1.4832169
• Log P: 2.3169193
• 摩尔折射率: 85.372 cm^3
• 极化性: 32.513596 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5