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

• ChemBase编号: 539841
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: n1c(NC(=O)N2CCC(C(c3ncccc3)O)CC2)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1snc(n1)C
• InChI: InChI=1S/C15H19N5O2S/c1-10-17-14(23-19-10)18-15(22)20-8-5-11(6-9-20)13(21)12-4-2-3-7-16-12/h2-4,7,11,13,21H,5-6,8-9H2,1H3,(H,17,18,19,22)
• InChIKey: WRINRMMPIVPMFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4569744
• LogD (pH = 7.4): 1.5053742
• Log P: 1.5066508
• 摩尔折射率: 88.7316 cm^3
• 极化性: 32.906242 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -1.44
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3