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

• ChemBase编号: 745132
• 分子式: C19H26N4OS2
• 平均质量: 390.56594
• 单一同位素质量: 390.15480347
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC2)CCCSC)ccc1
• Canonical SMILES: CSCCCN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H26N4OS2/c1-14-21-22-19(26-14)16-5-3-6-17(13-16)20-18(24)15-7-10-23(11-8-15)9-4-12-25-2/h3,5-6,13,15H,4,7-12H2,1-2H3,(H,20,24)
• InChIKey: IECULIOBUAWKGJ-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-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[3-(methylthio)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70764333
• LogD (pH = 7.4): 0.6991552
• Log P: 2.6286993
• 摩尔折射率: 123.3581 cm^3
• 极化性: 42.746174 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6