1-[(2,3-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 436997
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O2/c1-24-19-7-3-5-15(20(19)25-2)13-23-12-4-6-18(14-23)22-17-10-8-16(21)9-11-17/h3,5,7-11,18,22H,4,6,12-14H2,1-2H3
• InChIKey: SILBCKPSPJCXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-(2,3-dimethoxybenzyl)-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9687092
• LogD (pH = 7.4): 2.7375605
• Log P: 3.4820654
• 摩尔折射率: 99.2375 cm^3
• 极化性: 37.593452 Å^3
• 极化表面积: 33.73 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: 1
• Log P: 4.28
• LOG S: -4.05
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4