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

• ChemBase编号: 376744
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: o1c(nnc1C)SCC(=O)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)CSc1nnc(o1)C
• InChI: InChI=1S/C18H19N3O5S/c1-11-19-20-18(26-11)27-9-16(22)21-6-2-3-13(8-21)17(23)12-4-5-14-15(7-12)25-10-24-14/h4-5,7,13H,2-3,6,8-10H2,1H3
• InChIKey: KBENYSAJNHRDGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.394602
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8037669
• LogD (pH = 7.4): 0.80376697
• Log P: 0.80376697
• 摩尔折射率: 99.3162 cm^3
• 极化性: 37.729786 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.95
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 5