3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 575958
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: N1(C(=O)CCc2cc(no2)O)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CCc1onc(c1)O
• InChI: InChI=1S/C17H22N2O3S/c20-16-12-14(22-18-16)7-9-17(21)19-10-2-1-4-13(19)6-8-15-5-3-11-23-15/h3,5,11-13H,1-2,4,6-10H2,(H,18,20)
• InChIKey: OPHWRWUQEGITLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 5-(3-oxo-3-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}propyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2709475
• LogD (pH = 7.4): 2.0604258
• Log P: 3.3962212
• 摩尔折射率: 90.1748 cm^3
• 极化性: 34.100876 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.31
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6