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

• ChemBase编号: 781585
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: C1(C(=O)NCCc2nnc(s2)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H24N4OS/c1-4-18-9-5-7-14(3,10-18)13(19)15-8-6-12-17-16-11(2)20-12/h4-10H2,1-3H3,(H,15,19)
• InChIKey: XTOHTZYMFHOPNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.197037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7490697
• LogD (pH = 7.4): -1.6435727
• Log P: 0.6815064
• 摩尔折射率: 82.5954 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.04
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5