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

• ChemBase编号: 782397
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1nc(sc1CNC(=O)CC1CCN(CC1)CC)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C14H24N4OS/c1-3-13-16-17-14(20-13)10-15-12(19)9-11-5-7-18(4-2)8-6-11/h11H,3-10H2,1-2H3,(H,15,19)
• InChIKey: QGMJMBADTSKEQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6026993
• LogD (pH = 7.4): -1.0324423
• Log P: 0.6217092
• 摩尔折射率: 82.751 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: 0.83
• LOG S: -2.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6