[(2,6-difluorophenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 620001
• 分子式: C23H30F2N2O
• 平均质量: 388.4939064
• 单一同位素质量: 388.23262003
• SMILES: c1(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c(F)cccc1F
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1c(F)cccc1F)C
• InChI: InChI=1S/C23H30F2N2O/c1-26(17-21-22(24)4-3-5-23(21)25)16-19-11-14-27(15-12-19)13-10-18-6-8-20(28-2)9-7-18/h3-9,19H,10-17H2,1-2H3
• InChIKey: PQSBRXAMPHNEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluorophenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2,6-difluorophenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2,6-difluorobenzyl)({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7027421
• LogD (pH = 7.4): 2.2958498
• Log P: 4.5429163
• 摩尔折射率: 111.1334 cm^3
• 极化性: 42.397915 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: 4.96
• LOG S: -3.24
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7