[(3,5-difluorophenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 515328
• 分子式: C23H30F2N2O
• 平均质量: 388.4939064
• 单一同位素质量: 388.23262003
• SMILES: N1(CCC(CN(Cc2cc(cc(c2)F)F)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc(F)cc(c1)F)CC1CCN(CC1)C
• InChI: InChI=1S/C23H30F2N2O/c1-26-10-7-19(8-11-26)16-27(17-20-13-21(24)15-22(25)14-20)12-9-18-3-5-23(28-2)6-4-18/h3-6,13-15,19H,7-12,16-17H2,1-2H3
• InChIKey: KKEGMUCWWGWLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-difluorophenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(3,5-difluorophenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (3,5-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): -2.1559267
• LogD (pH = 7.4): 0.5238162
• Log P: 4.5429163
• 摩尔折射率: 111.1334 cm^3
• 极化性: 42.398182 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: 4.79
• LOG S: -2.61
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7