(1-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 504830
• 分子式: C14H24N4OS2
• 平均质量: 328.49656
• 单一同位素质量: 328.13915341
• SMILES: n1nc(cn1CC1CCN(C2CSCCSC2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C14H24N4OS2/c19-9-13-8-18(16-15-13)7-12-1-3-17(4-2-12)14-10-20-5-6-21-11-14/h8,12,14,19H,1-7,9-11H2
• InChIKey: ULCYAVRPSZCZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(1,4-dithiepan-6-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(1,4-dithiepan-6-yl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5552955
• LogD (pH = 7.4): -1.1371444
• Log P: 0.7753686
• 摩尔折射率: 102.2406 cm^3
• 极化性: 35.096355 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -0.64
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4