1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 455127
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C2CCN(CC2)C)c(cc1OC)F
• InChI: InChI=1S/C20H31FN2O2/c1-22-8-4-15(5-9-22)16-6-10-23(11-7-16)14-17-12-19(24-2)20(25-3)13-18(17)21/h12-13,15-16H,4-11,14H2,1-3H3
• InChIKey: VOMNRENMPJRYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.691626
• LogD (pH = 7.4): 0.50942945
• Log P: 2.8540788
• 摩尔折射率: 100.1086 cm^3
• 极化性: 38.70548 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.45
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5