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

• ChemBase编号: 658984
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1nc(cn1C1CCN(C(=O)CCc2cscc2)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)C)CCc1cscc1
• InChI: InChI=1S/C16H22N4O2S/c1-12(21)15-10-20(18-17-15)14-4-7-19(8-5-14)16(22)3-2-13-6-9-23-11-13/h6,9-12,14,21H,2-5,7-8H2,1H3
• InChIKey: FRQUNZHTMPHUIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: 1-(1-{1-[3-(3-thienyl)propanoyl]-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): 1.2161663
• LogD (pH = 7.4): 1.2161671
• Log P: 1.2161673
• 摩尔折射率: 100.257 cm^3
• 极化性: 34.061943 Å^3
• 极化表面积: 71.25 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: -0.86
• LOG S: -2.22
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5