1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 383934
• 分子式: C22H23N3O4S
• 平均质量: 425.50072
• 单一同位素质量: 425.14092723
• SMILES: o1c(nnc1C)SCC(=O)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C22H23N3O4S/c1-14-23-24-22(29-14)30-13-20(26)25-9-3-4-18(12-25)21(27)17-6-5-16-11-19(28-2)8-7-15(16)10-17/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3
• InChIKey: CFXRXINUUHOBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: (6-methoxy-2-naphthyl)(1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.318844
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0123389
• LogD (pH = 7.4): 2.0123389
• Log P: 2.0123389
• 摩尔折射率: 116.4627 cm^3
• 极化性: 45.16973 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5