({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine

• ChemBase编号: 447038
• 分子式: C25H35FN2O2
• 平均质量: 414.5560032
• 单一同位素质量: 414.26825659
• SMILES: c1(c(ccc(c1)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C25H35FN2O2/c1-27(18-22-6-9-25(30-3)23(16-22)19-29-2)17-21-11-14-28(15-12-21)13-10-20-4-7-24(26)8-5-20/h4-9,16,21H,10-15,17-19H2,1-3H3
• InChIKey: XCIZBBAEALPMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)[4-methoxy-3-(methoxymethyl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1899543
• LogD (pH = 7.4): 0.65814626
• Log P: 4.275991
• 摩尔折射率: 122.4841 cm^3
• 极化性: 47.12088 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.65
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8