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

• ChemBase编号: 472775
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1nc(cn1C1CCN(C(=O)c2ccc(SC)cc2)CC1)C(O)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C17H22N4O2S/c1-12(22)16-11-21(19-18-16)14-7-9-20(10-8-14)17(23)13-3-5-15(24-2)6-4-13/h3-6,11-12,14,22H,7-10H2,1-2H3
• InChIKey: VLTFPUKWPVLSTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6392074
• LogD (pH = 7.4): 1.6392083
• Log P: 1.6392084
• 摩尔折射率: 107.2577 cm^3
• 极化性: 36.36369 Å^3
• 极化表面积: 71.25 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: -0.12
• LOG S: -2.93
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4