3-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 434190
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1c(onc1C(C)C)C1CN(CCC(=O)NCc2sccc2)CCC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-13(2)17-20-18(24-21-17)14-5-3-8-22(12-14)9-7-16(23)19-11-15-6-4-10-25-15/h4,6,10,13-14H,3,5,7-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: RTYROOKOJJJHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.78048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16585253
• LogD (pH = 7.4): 1.9466003
• Log P: 3.0649683
• 摩尔折射率: 99.5183 cm^3
• 极化性: 37.661903 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.99
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7