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

• ChemBase编号: 351156
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1nc(sc1CCNC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H24N4OS/c1-3-18-8-5-12(6-9-18)10-13(19)15-7-4-14-17-16-11(2)20-14/h12H,3-10H2,1-2H3,(H,15,19)
• InChIKey: KBUUGIITZNOPAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0662243
• LogD (pH = 7.4): -1.4959662
• Log P: 0.15818612
• 摩尔折射率: 82.8235 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: 0.47
• LOG S: -1.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6