3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine

• ChemBase编号: 612865
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)c2sc3c(c2)CCCC3)CCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-12(2)17-20-18(24-21-17)14-7-5-9-22(11-14)19(23)16-10-13-6-3-4-8-15(13)25-16/h10,12,14H,3-9,11H2,1-2H3
• InChIKey: QTNAPFOBKNIZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.766454
• LogD (pH = 7.4): 4.7664547
• Log P: 4.7664547
• 摩尔折射率: 99.7648 cm^3
• 极化性: 36.971966 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3