N-[1-(4-methylpyridin-2-yl)propyl]-1,4-dithiepan-6-amine

• ChemBase编号: 447093
• 分子式: C14H22N2S2
• 平均质量: 282.46788
• 单一同位素质量: 282.12244071
• SMILES: c1(nccc(c1)C)C(NC1CSCCSC1)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC1CSCCSC1
• InChI: InChI=1S/C14H22N2S2/c1-3-13(14-8-11(2)4-5-15-14)16-12-9-17-6-7-18-10-12/h4-5,8,12-13,16H,3,6-7,9-10H2,1-2H3
• InChIKey: IRUSSRIFNNVDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylpyridin-2-yl)propyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[1-(4-methylpyridin-2-yl)propyl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[1-(4-methylpyridin-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3372617
• LogD (pH = 7.4): 2.0617328
• Log P: 2.9537117
• 摩尔折射率: 83.0454 cm^3
• 极化性: 32.858604 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -1.29
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4