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

• ChemBase编号: 315593
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C12H20N4O2S/c1-3-12(8-17)5-4-6-16(7-12)11(18)13-10-15-14-9(2)19-10/h17H,3-8H2,1-2H3,(H,13,15,18)
• InChIKey: JKIIBWHRXRRKKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.306025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66425306
• LogD (pH = 7.4): 0.66374886
• Log P: 0.6642609
• 摩尔折射率: 76.0237 cm^3
• 极化性: 27.9111 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.72
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3