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

• ChemBase编号: 390726
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1nc(sc1CNC(=O)CCC1CN(CCC1)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C14H24N4OS/c1-3-13-16-17-14(20-13)9-15-12(19)7-6-11-5-4-8-18(2)10-11/h11H,3-10H2,1-2H3,(H,15,19)
• InChIKey: GPEXQXKAGXNNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.440604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4562578
• LogD (pH = 7.4): -0.90719223
• Log P: 0.7874237
• 摩尔折射率: 82.5264 cm^3
• 极化性: 31.286715 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6