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

• ChemBase编号: 821283
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1nc(sc1CCNC(=O)CCCN1CCCCC1)C
• Canonical SMILES: O=C(NCCc1nnc(s1)C)CCCN1CCCCC1
• InChI: InChI=1S/C14H24N4OS/c1-12-16-17-14(20-12)7-8-15-13(19)6-5-11-18-9-3-2-4-10-18/h2-11H2,1H3,(H,15,19)
• InChIKey: RKWZQMDSBOWNCQ-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]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.3230915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.991883
• LogD (pH = 7.4): -1.7081022
• Log P: 0.39368942
• 摩尔折射率: 82.7989 cm^3
• 极化性: 31.286201 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: 0.7
• LOG S: -1.96
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7