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

• ChemBase编号: 603013
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: c1(c(cc(cc1)OC)F)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(cc1F)OC)C
• InChI: InChI=1S/C24H33FN2O2/c1-26(18-21-8-11-23(29-3)15-24(21)25)16-20-5-4-13-27(17-20)14-12-19-6-9-22(28-2)10-7-19/h6-11,15,20H,4-5,12-14,16-18H2,1-3H3
• InChIKey: REJRHQZAWJHBQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50381005
• LogD (pH = 7.4): 1.8788357
• Log P: 4.2841
• 摩尔折射率: 117.2814 cm^3
• 极化性: 45.266766 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -2.93
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7