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

• ChemBase编号: 675866
• 分子式: C21H36N2S
• 平均质量: 348.58894
• 单一同位素质量: 348.25992016
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(CCCSC)CC)CC1
• Canonical SMILES: CSCCCN(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C21H36N2S/c1-4-22(13-7-17-24-3)18-20-10-14-23(15-11-20)16-12-21-9-6-5-8-19(21)2/h5-6,8-9,20H,4,7,10-18H2,1-3H3
• InChIKey: BVSPOJOXIOOBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)[3-(methylsulfanyl)propyl]amine
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(methylthio)-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.3080976
• LogD (pH = 7.4): -0.49236372
• Log P: 4.569176
• 摩尔折射率: 111.2519 cm^3
• 极化性: 43.257923 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.67
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8