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

• ChemBase编号: 596812
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1c(NC(=O)N2CC(Cc3cnccc3)CCC2)snc1C
• Canonical SMILES: O=C(N1CCCC(C1)Cc1cccnc1)Nc1snc(n1)C
• InChI: InChI=1S/C15H19N5OS/c1-11-17-14(22-19-11)18-15(21)20-7-3-5-13(10-20)8-12-4-2-6-16-9-12/h2,4,6,9,13H,3,5,7-8,10H2,1H3,(H,17,18,19,21)
• InChIKey: RSAKVADMIDLLBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.338098
• LogD (pH = 7.4): 2.429005
• Log P: 2.4309523
• 摩尔折射率: 87.6632 cm^3
• 极化性: 32.24827 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.52
• LOG S: -1.51
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3