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

• ChemBase编号: 430406
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2cc(cc(c2)OC)OC)C)CC1
• Canonical SMILES: COc1cc(CN(CC2CCN(CC2)CCc2cccc(c2)F)C)cc(c1)OC
• InChI: InChI=1S/C24H33FN2O2/c1-26(18-21-14-23(28-2)16-24(15-21)29-3)17-20-8-11-27(12-9-20)10-7-19-5-4-6-22(25)13-19/h4-6,13-16,20H,7-12,17-18H2,1-3H3
• InChIKey: AOYDAMABWOPKHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1927052
• LogD (pH = 7.4): 0.87634164
• Log P: 4.242543
• 摩尔折射率: 117.3802 cm^3
• 极化性: 45.267956 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: 4.73
• LOG S: -3.36
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7