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

• ChemBase编号: 528193
• 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(CCc2cc(F)ccc2)CC1)C)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C25H35FN2O2/c1-27(18-22-7-8-25(30-3)23(15-22)19-29-2)17-21-10-13-28(14-11-21)12-9-20-5-4-6-24(26)16-20/h4-8,15-16,21H,9-14,17-19H2,1-3H3
• InChIKey: XUZLXYZWGZHIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})methylamine
• 别名: ({1-[2-(3-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): -2.2220943
• LogD (pH = 7.4): 0.6796817
• Log P: 4.275991
• 摩尔折射率: 122.4841 cm^3
• 极化性: 47.121277 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