1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 707640
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: o1c(nnc1C)SCC(=O)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-20-21-19(25-14)26-13-18(23)22-11-3-4-16(12-22)6-5-15-7-9-17(24-2)10-8-15/h7-10,16H,3-6,11-13H2,1-2H3
• InChIKey: QVTNPSHZHQSVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 18.710505
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2778852
• LogD (pH = 7.4): 2.2778854
• Log P: 2.2778854
• 摩尔折射率: 103.8781 cm^3
• 极化性: 39.39711 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.83
• LOG S: -3.92
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6