2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 619636
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)C(=O)Nc1nccs1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)C(=O)Nc1nccs1
• InChI: InChI=1S/C18H21N3O3S/c22-15-8-5-13(6-9-15)4-7-14-3-1-2-11-21(14)17(24)16(23)20-18-19-10-12-25-18/h5-6,8-10,12,14,22H,1-4,7,11H2,(H,19,20,23)
• InChIKey: LHXLNMQHDPYBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxo-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.368295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2182148
• LogD (pH = 7.4): 3.2136996
• Log P: 3.2182734
• 摩尔折射率: 96.7749 cm^3
• 极化性: 36.60638 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 2.13
• LOG S: -3.06
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5