N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase编号: 478759
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: n1nc(sc1CCNC(=O)C1CN(C(=O)CC)CCC1)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H22N4O2S/c1-3-13(19)18-8-4-5-11(9-18)14(20)15-7-6-12-17-16-10(2)21-12/h11H,3-9H2,1-2H3,(H,15,20)
• InChIKey: QNQJKURHYFQUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-propanoylpiperidine-3-carboxamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.066688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30388883
• LogD (pH = 7.4): -0.30388573
• Log P: -0.30388567
• 摩尔折射率: 82.2439 cm^3
• 极化性: 31.025932 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: -0.35
• LOG S: -2.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5