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

• ChemBase编号: 434073
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1nc(cn1CC1CN(Cc2nccs2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C14H21N5OS/c20-6-3-13-10-19(17-16-13)9-12-2-1-5-18(8-12)11-14-15-4-7-21-14/h4,7,10,12,20H,1-3,5-6,8-9,11H2
• InChIKey: RRIJKHNYUAPDOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.401043
• LogD (pH = 7.4): 0.22184761
• Log P: 0.55676085
• 摩尔折射率: 93.6298 cm^3
• 极化性: 31.502542 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -1.29
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6