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

• ChemBase编号: 480599
• 分子式: C24H32F2N2O2
• 平均质量: 418.5198864
• 单一同位素质量: 418.24318471
• SMILES: c1(c(c(F)ccc1)F)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1cccc(c1F)F)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H32F2N2O2/c1-29-15-14-28(18-21-7-5-8-22(25)24(21)26)16-19-10-12-27(13-11-19)17-20-6-3-4-9-23(20)30-2/h3-9,19H,10-18H2,1-2H3
• InChIKey: KGQSDQSZLCQFNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0732541
• LogD (pH = 7.4): 2.336239
• Log P: 4.2072797
• 摩尔折射率: 117.4219 cm^3
• 极化性: 45.011925 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: 4.68
• LOG S: -2.76
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8