[(2,3-difluorophenyl)methyl]({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 636528
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccc(c1F)F)C
• InChI: InChI=1S/C23H30F2N2O/c1-26(17-20-6-3-7-22(24)23(20)25)15-19-5-4-13-27(16-19)14-12-18-8-10-21(28-2)11-9-18/h3,6-11,19H,4-5,12-17H2,1-2H3
• InChIKey: ITZLAMGWMWFIRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.906316E-4
• LogD (pH = 7.4): 2.2511423
• Log P: 4.584473
• 摩尔折射率: 111.0346 cm^3
• 极化性: 42.39587 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: 4.88
• LOG S: -3.47
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7