(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(2,3,6-trifluorophenyl)methyl]amine

• ChemBase编号: 668991
• 分子式: C24H31F3N2O2
• 平均质量: 436.5103496
• 单一同位素质量: 436.2337629
• SMILES: c1(c(c(ccc1F)F)F)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c(F)ccc(c1F)F)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H31F3N2O2/c1-30-14-13-29(17-20-21(25)7-8-22(26)24(20)27)15-18-9-11-28(12-10-18)16-19-5-3-4-6-23(19)31-2/h3-8,18H,9-17H2,1-2H3
• InChIKey: OBLPIXXRXGAVIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(2,3,6-trifluorophenyl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(2,3,6-trifluorophenyl)methyl]amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2,3,6-trifluorobenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10927074
• LogD (pH = 7.4): 2.9301646
• Log P: 4.349982
• 摩尔折射率: 117.6383 cm^3
• 极化性: 44.708218 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: 4.83
• LOG S: -2.96
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8