1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 819050
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2c(ccc(c2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)Cn1ccnc1C)F
• InChI: InChI=1S/C18H24FN3O/c1-14-20-7-10-22(14)12-15-5-8-21(9-6-15)13-16-11-17(23-2)3-4-18(16)19/h3-4,7,10-11,15H,5-6,8-9,12-13H2,1-2H3
• InChIKey: BOORSPYATRGFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-(2-fluoro-5-methoxybenzyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.84916234
• LogD (pH = 7.4): 1.5633053
• Log P: 2.3984272
• 摩尔折射率: 89.9115 cm^3
• 极化性: 34.27591 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: 2.21
• LOG S: -2.39
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5