[(2-fluoro-5-methoxyphenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 330142
• 分子式: C23H30F2N2O
• 平均质量: 388.4939064
• 单一同位素质量: 388.23262003
• SMILES: c1(CN(CC2CN(CCc3ccc(F)cc3)CCC2)C)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C)F
• InChI: InChI=1S/C23H30F2N2O/c1-26(17-20-14-22(28-2)9-10-23(20)25)15-19-4-3-12-27(16-19)13-11-18-5-7-21(24)8-6-18/h5-10,14,19H,3-4,11-13,15-17H2,1-2H3
• InChIKey: JEXKWZVWRFGTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (2-fluoro-5-methoxybenzyl)({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08749404
• LogD (pH = 7.4): 2.3306627
• Log P: 4.584473
• 摩尔折射率: 111.0346 cm^3
• 极化性: 42.398705 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: 4.92
• LOG S: -3.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7