ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 591218
• 分子式: C22H37N3S
• 平均质量: 375.61428
• 单一同位素质量: 375.2708192
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2cc(SC)ccc2)CC)CC1
• Canonical SMILES: CCN(Cc1cccc(c1)SC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H37N3S/c1-4-24(18-20-6-5-7-22(16-20)26-3)17-19-8-14-25(15-9-19)21-10-12-23(2)13-11-21/h5-7,16,19,21H,4,8-15,17-18H2,1-3H3
• InChIKey: VVCBUPCREJUFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}){[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-[3-(methylthio)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.058202
• LogD (pH = 7.4): -1.6708868
• Log P: 3.4138806
• 摩尔折射率: 117.8284 cm^3
• 极化性: 46.021053 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.44
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5