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

• ChemBase编号: 762417
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: n1c(NC(=O)N2CCC(C(CC(C)C)O)CC2)snc1C
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Nc1snc(n1)C)O)C
• InChI: InChI=1S/C14H24N4O2S/c1-9(2)8-12(19)11-4-6-18(7-5-11)14(20)16-13-15-10(3)17-21-13/h9,11-12,19H,4-8H2,1-3H3,(H,15,16,17,20)
• InChIKey: VVZDEUZFZWMBSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2354145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3126147
• LogD (pH = 7.4): 2.3120162
• Log P: 2.3126283
• 摩尔折射率: 85.1452 cm^3
• 极化性: 31.56887 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.66
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4