1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 824600
• 分子式: C15H18N2O2S2
• 平均质量: 322.44562
• 单一同位素质量: 322.08096983
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Cc1cscn1
• InChI: InChI=1S/C15H18N2O2S2/c18-14(8-12-9-20-10-16-12)17-5-3-11(4-6-17)15(19)13-2-1-7-21-13/h1-2,7,9-11,15,19H,3-6,8H2
• InChIKey: ARKSVUDRZNQFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethanone
• 别名: [1-(1,3-thiazol-4-ylacetyl)piperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7716293
• LogD (pH = 7.4): 1.7718259
• Log P: 1.7718287
• 摩尔折射率: 83.5326 cm^3
• 极化性: 32.23419 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.27
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4