N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-2-carboxamide

• ChemBase编号: 350700
• 分子式: C18H22N4O2S2
• 平均质量: 390.52288
• 单一同位素质量: 390.11841796
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2N(C(=O)CSC)CCCC2)ccc1
• Canonical SMILES: CSCC(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C18H22N4O2S2/c1-12-20-21-18(26-12)13-6-5-7-14(10-13)19-17(24)15-8-3-4-9-22(15)16(23)11-25-2/h5-7,10,15H,3-4,8-9,11H2,1-2H3,(H,19,24)
• InChIKey: XMFGJEJLLDHFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(methylthio)acetyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.080656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9281206
• LogD (pH = 7.4): 1.9281262
• Log P: 1.9281272
• 摩尔折射率: 117.8622 cm^3
• 极化性: 40.612072 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.54
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4