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

• ChemBase编号: 605602
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)CC)CC2)ccc1
• Canonical SMILES: CCC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C18H22N4O2S/c1-3-16(23)22-9-7-13(8-10-22)17(24)19-15-6-4-5-14(11-15)18-21-20-12(2)25-18/h4-6,11,13H,3,7-10H2,1-2H3,(H,19,24)
• InChIKey: UZAFHLRCHMJIAY-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-propanoylpiperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-propanoylpiperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-propionyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5478867
• LogD (pH = 7.4): 1.5478929
• Log P: 1.5478933
• 摩尔折射率: 110.4189 cm^3
• 极化性: 37.544827 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -4.61
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3