({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 509274
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: c1(c(cc(cc1OC)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C26H38N2O4/c1-27(18-22-15-24(30-3)26(32-5)25(16-22)31-4)17-21-7-6-13-28(19-21)14-12-20-8-10-23(29-2)11-9-20/h8-11,15-16,21H,6-7,12-14,17-19H2,1-5H3
• InChIKey: ZTOVWRXTPPDPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl(3,4,5-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5095232
• LogD (pH = 7.4): 1.1238813
• Log P: 3.8260555
• 摩尔折射率: 129.9914 cm^3
• 极化性: 50.659664 Å^3
• 极化表面积: 43.4 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: 6
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.8
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7