ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 840470
• 分子式: C27H40N2O3
• 平均质量: 440.6181
• 单一同位素质量: 440.30389315
• SMILES: c1(c(c(CN(CC2CCN(CCc3c(C)cccc3)CC2)CC)ccc1OC)OC)OC
• Canonical SMILES: CCN(Cc1ccc(c(c1OC)OC)OC)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H40N2O3/c1-6-28(20-24-11-12-25(30-3)27(32-5)26(24)31-4)19-22-13-16-29(17-14-22)18-15-23-10-8-7-9-21(23)2/h7-12,22H,6,13-20H2,1-5H3
• InChIKey: YRQMRRMULJJXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-N-(2,3,4-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5427109
• LogD (pH = 7.4): 1.3892028
• Log P: 4.8123994
• 摩尔折射率: 133.4168 cm^3
• 极化性: 51.766644 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -3.23
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7