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

• ChemBase编号: 788325
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1nc(ns1)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1snc(n1)C
• InChI: InChI=1S/C14H17N5OS/c1-10-16-13(21-18-10)17-14(20)19-8-3-2-6-12(19)11-5-4-7-15-9-11/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,16,17,18,20)
• InChIKey: YNPNXZCRFXJOML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.219503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1901147
• LogD (pH = 7.4): 2.2576225
• Log P: 2.2592165
• 摩尔折射率: 82.7784 cm^3
• 极化性: 30.413908 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.14
• LOG S: -1.09
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2