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

• ChemBase编号: 569441
• 分子式: C23H34N4S
• 平均质量: 398.60786
• 单一同位素质量: 398.25041811
• SMILES: c1(ncc(CN(CC2CCN(CCc3c(C)cccc3)CC2)CC)cn1)SC
• Canonical SMILES: CCN(Cc1cnc(nc1)SC)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H34N4S/c1-4-26(18-21-15-24-23(28-3)25-16-21)17-20-9-12-27(13-10-20)14-11-22-8-6-5-7-19(22)2/h5-8,15-16,20H,4,9-14,17-18H2,1-3H3
• InChIKey: RMZWJRBVVJUXCU-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-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6632085
• LogD (pH = 7.4): 1.2794684
• Log P: 4.6689057
• 摩尔折射率: 123.3964 cm^3
• 极化性: 47.355785 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7