2-(1-{[1-(thian-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 502999
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: n1nc(cn1CC1CN(C2CCSCC2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C15H26N4OS/c20-7-3-14-12-19(17-16-14)11-13-2-1-6-18(10-13)15-4-8-21-9-5-15/h12-13,15,20H,1-11H2
• InChIKey: DZHBPXUUJRCGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(thian-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(thian-4-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5144637
• LogD (pH = 7.4): -1.6765764
• Log P: 0.95298874
• 摩尔折射率: 98.9349 cm^3
• 极化性: 33.796284 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -0.06
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5