1-{4-[(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 585443
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nnn(c1)CC1CCN(Cc2cc(sc2)C(=O)C)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)Cc1csc(c1)C(=O)C)O
• InChI: InChI=1S/C17H24N4O2S/c1-12(22)16-10-21(19-18-16)9-14-3-5-20(6-4-14)8-15-7-17(13(2)23)24-11-15/h7,10-12,14,22H,3-6,8-9H2,1-2H3
• InChIKey: YCQIJYGXZPDNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 13.7853565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30405432
• LogD (pH = 7.4): 1.2872771
• Log P: 1.5855253
• 摩尔折射率: 106.2804 cm^3
• 极化性: 36.1913 Å^3
• 极化表面积: 71.25 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: 0.42
• LOG S: -1.09
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6