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

• ChemBase编号: 505095
• 分子式: C19H30FN3O2
• 平均质量: 351.4588032
• 单一同位素质量: 351.23220544
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)C2CCN(CC2)C)c(cc1OC)F
• InChI: InChI=1S/C19H30FN3O2/c1-21-6-4-16(5-7-21)23-10-8-22(9-11-23)14-15-12-18(24-2)19(25-3)13-17(15)20/h12-13,16H,4-11,14H2,1-3H3
• InChIKey: ODSNWCMMRUNBNT-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)piperazine
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9888737
• LogD (pH = 7.4): -0.26947245
• Log P: 1.6159277
• 摩尔折射率: 99.2447 cm^3
• 极化性: 38.393776 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.98
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5