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

• ChemBase编号: 592115
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1nc(sc1CCNC(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H24N4OS/c1-11-16-17-14(20-11)7-8-15-13(19)6-5-12-4-3-9-18(2)10-12/h12H,3-10H2,1-2H3,(H,15,19)
• InChIKey: XLPUHCZSMQTJAD-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]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.323654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9197829
• LogD (pH = 7.4): -1.3707162
• Log P: 0.32390055
• 摩尔折射率: 82.5989 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6