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

• ChemBase编号: 492911
• 分子式: C13H23N5OS
• 平均质量: 297.41962
• 单一同位素质量: 297.16233138
• SMILES: s1c(nnc1CCNC(=O)C1(CN(CCC1)CC)C)N
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C13H23N5OS/c1-3-18-8-4-6-13(2,9-18)11(19)15-7-5-10-16-17-12(14)20-10/h3-9H2,1-2H3,(H2,14,17)(H,15,19)
• InChIKey: IKERPZKYTZVDKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.13607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0168111
• LogD (pH = 7.4): -1.911313
• Log P: 0.41376573
• 摩尔折射率: 82.3284 cm^3
• 极化性: 30.678478 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 0.6
• LOG S: -1.88
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5