4-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-imidazol-2-yl}-1-(2-methoxyethyl)piperidine

• ChemBase编号: 495307
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: n1(c(ncc1)C1CCN(CC1)CCOC)Cc1c(ccc(c1)F)C
• Canonical SMILES: COCCN1CCC(CC1)c1nccn1Cc1cc(F)ccc1C
• InChI: InChI=1S/C19H26FN3O/c1-15-3-4-18(20)13-17(15)14-23-10-7-21-19(23)16-5-8-22(9-6-16)11-12-24-2/h3-4,7,10,13,16H,5-6,8-9,11-12,14H2,1-2H3
• InChIKey: MULZAASUDFSXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-imidazol-2-yl}-1-(2-methoxyethyl)piperidine
• IUPAC传统名: 4-{1-[(5-fluoro-2-methylphenyl)methyl]imidazol-2-yl}-1-(2-methoxyethyl)piperidine
• 别名: 4-[1-(5-fluoro-2-methylbenzyl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.50994074
• LogD (pH = 7.4): 1.7392428
• Log P: 3.0217633
• 摩尔折射率: 94.9902 cm^3
• 极化性: 36.05734 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: 2.5
• LOG S: -2.74
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6