2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 556258
• 分子式: C16H25N5O2S2
• 平均质量: 383.532
• 单一同位素质量: 383.14496707
• SMILES: s1c(nnc1C)SCC(=O)N1CCC(C(=O)N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H25N5O2S2/c1-12-17-18-16(25-12)24-11-14(22)20-5-3-13(4-6-20)15(23)21-9-7-19(2)8-10-21/h13H,3-11H2,1-2H3
• InChIKey: JCHATHMZAPSHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-methyl-4-[(1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-4-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 18.758568
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8937626
• LogD (pH = 7.4): -0.57598627
• Log P: -0.44847757
• 摩尔折射率: 101.9575 cm^3
• 极化性: 38.586357 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.1
• LOG S: -2.37
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4