[3-(methylsulfanyl)butyl]({[1-(morpholin-4-yl)cycloheptyl]methyl})amine

• ChemBase编号: 369952
• 分子式: C17H34N2OS
• 平均质量: 314.52966
• 单一同位素质量: 314.23918472
• SMILES: N1(C2(CNCCC(SC)C)CCCCCC2)CCOCC1
• Canonical SMILES: CSC(CCNCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C17H34N2OS/c1-16(21-2)7-10-18-15-17(8-5-3-4-6-9-17)19-11-13-20-14-12-19/h16,18H,3-15H2,1-2H3
• InChIKey: NFRNKSNKODWNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(methylsulfanyl)butyl]({[1-(morpholin-4-yl)cycloheptyl]methyl})amine
• IUPAC传统名: [3-(methylsulfanyl)butyl]({[1-(morpholin-4-yl)cycloheptyl]methyl})amine
• 别名: 3-(methylthio)-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79897994
• LogD (pH = 7.4): 0.24762464
• Log P: 3.095907
• 摩尔折射率: 93.5971 cm^3
• 极化性: 37.402252 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 4.02
• LOG S: -3.92
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7