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

• ChemBase编号: 360639
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: o1c(nnc1C)SCC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C20H27N5O2S/c1-16-21-22-20(27-16)28-15-19(26)25-9-5-8-18(14-25)24-12-10-23(11-13-24)17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3
• InChIKey: RLQXVZSDPDFZPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.697472
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44476512
• LogD (pH = 7.4): 1.134212
• Log P: 1.4197252
• 摩尔折射率: 113.2832 cm^3
• 极化性: 42.571915 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.67
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5