2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 670515
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H23N5O3S/c1-12-3-4-13(18-9-12)17(24)5-7-22(8-6-17)10-14(23)19-16-21-20-15(26-16)11-25-2/h3-4,9,24H,5-8,10-11H2,1-2H3,(H,19,21,23)
• InChIKey: OYKAFVFTCVYEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.188601
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.20720904
• LogD (pH = 7.4): 0.15088703
• Log P: 0.15859465
• 摩尔折射率: 100.7874 cm^3
• 极化性: 37.674046 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.69
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6