1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 536546
• 分子式: C23H22FN3O3S
• 平均质量: 439.5024832
• 单一同位素质量: 439.1365908
• SMILES: o1c(nnc1C)SCC(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C23H22FN3O3S/c1-15-25-26-23(30-15)31-14-21(28)27-11-5-8-18(13-27)22(29)17-9-10-19(20(24)12-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3
• InChIKey: LKXXEKDHIXMZPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.220829
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9704607
• LogD (pH = 7.4): 2.970461
• Log P: 2.970461
• 摩尔折射率: 118.9019 cm^3
• 极化性: 45.75889 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.11
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6