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

• ChemBase编号: 342777
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: n1c(NC(=O)N2CCC(CC2)C(O)C)snc1C
• Canonical SMILES: CC(C1CCN(CC1)C(=O)Nc1snc(n1)C)O
• InChI: InChI=1S/C11H18N4O2S/c1-7(16)9-3-5-15(6-4-9)11(17)13-10-12-8(2)14-18-10/h7,9,16H,3-6H2,1-2H3,(H,12,13,14,17)
• InChIKey: KOULPSVWYJYKBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0912356
• LogD (pH = 7.4): 1.0906372
• Log P: 1.0912492
• 摩尔折射率: 71.4716 cm^3
• 极化性: 26.089634 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: -0.08
• LOG S: -2.42
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2