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

• ChemBase编号: 607798
• 分子式: C10H16N4O2S
• 平均质量: 256.32464
• 单一同位素质量: 256.09939677
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C10H16N4O2S/c1-7-12-13-9(17-7)11-10(16)14-4-2-3-8(5-14)6-15/h8,15H,2-6H2,1H3,(H,11,13,16)
• InChIKey: DHESUVFBECJKLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.306541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27266717
• LogD (pH = 7.4): -0.27317074
• Log P: -0.27265933
• 摩尔折射率: 67.0798 cm^3
• 极化性: 24.265343 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.53
• LOG S: -1.93
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2