[(2,3-difluorophenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 570086
• 分子式: C23H30F2N2O
• 平均质量: 388.4939064
• 单一同位素质量: 388.23262003
• SMILES: c1(c(c(F)ccc1)F)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccc(c1F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C23H30F2N2O/c1-26-13-10-19(11-14-26)16-27(17-20-4-3-5-22(24)23(20)25)15-12-18-6-8-21(28-2)9-7-18/h3-9,19H,10-17H2,1-2H3
• InChIKey: HAJCRKHORNATFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluorophenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(2,3-difluorophenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (2,3-difluorobenzyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6336443
• LogD (pH = 7.4): 1.4949924
• Log P: 4.5429163
• 摩尔折射率: 111.1334 cm^3
• 极化性: 42.395866 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: 4.71
• LOG S: -2.39
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7