[2-(4-methoxyphenyl)ethyl]({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})[(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 550841
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: c1(ncc(cn1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cnc(nc1)c1ccccc1C)CC1CCN(CC1)C
• InChI: InChI=1S/C28H36N4O/c1-22-6-4-5-7-27(22)28-29-18-25(19-30-28)21-32(20-24-12-15-31(2)16-13-24)17-14-23-8-10-26(33-3)11-9-23/h4-11,18-19,24H,12-17,20-21H2,1-3H3
• InChIKey: UNDWSFFQORUCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl]({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})[(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl]({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})[(1-methylpiperidin-4-yl)methyl]amine
• 别名: 2-(4-methoxyphenyl)-N-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7222803
• LogD (pH = 7.4): 1.295482
• Log P: 5.096354
• 摩尔折射率: 147.8172 cm^3
• 极化性: 53.41874 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -2.89
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8