2-(3-{[(1,4-dithiepan-6-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 545879
• 分子式: C14H28N2OS2
• 平均质量: 304.51492
• 单一同位素质量: 304.16430553
• SMILES: N(CC1CN(CCC1)CCO)(C1CSCCSC1)C
• Canonical SMILES: OCCN1CCCC(C1)CN(C1CSCCSC1)C
• InChI: InChI=1S/C14H28N2OS2/c1-15(14-11-18-7-8-19-12-14)9-13-3-2-4-16(10-13)5-6-17/h13-14,17H,2-12H2,1H3
• InChIKey: CDTZYKVJPLCMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1,4-dithiepan-6-yl)(methyl)amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{[1,4-dithiepan-6-yl(methyl)amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(3-{[1,4-dithiepan-6-yl(methyl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.407797
• LogD (pH = 7.4): -1.8380877
• Log P: 0.9826406
• 摩尔折射率: 88.8101 cm^3
• 极化性: 34.855804 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.86
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5