[(4-fluoro-3-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 828617
• 分子式: C23H31FN2O
• 平均质量: 370.5034432
• 单一同位素质量: 370.24204184
• SMILES: N1(CCC(CN(Cc2cc(c(cc2)F)OC)CCc2ccccc2)CC1)C
• Canonical SMILES: COc1cc(ccc1F)CN(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C23H31FN2O/c1-25-13-10-20(11-14-25)17-26(15-12-19-6-4-3-5-7-19)18-21-8-9-22(24)23(16-21)27-2/h3-9,16,20H,10-15,17-18H2,1-2H3
• InChIKey: GWZFZTXACNAZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amine
• 别名: (4-fluoro-3-methoxybenzyl)[(1-methyl-4-piperidinyl)methyl](2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3420823
• LogD (pH = 7.4): 0.10416463
• Log P: 4.4002147
• 摩尔折射率: 110.917 cm^3
• 极化性: 42.760548 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.79
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7