3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 728319
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(ncn(n1)CCC)NC(=O)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)c1cccc(c1)CN1CCCC(C1)O
• InChI: InChI=1S/C18H25N5O2/c1-2-8-23-13-19-18(21-23)20-17(25)15-6-3-5-14(10-15)11-22-9-4-7-16(24)12-22/h3,5-6,10,13,16,24H,2,4,7-9,11-12H2,1H3,(H,20,21,25)
• InChIKey: WPXIBCCKLMCLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-propyl-1,2,4-triazol-3-yl)benzamide
• 别名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-propyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.903772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22067344
• LogD (pH = 7.4): 1.5156456
• Log P: 2.0814466
• 摩尔折射率: 110.9338 cm^3
• 极化性: 36.783085 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.37
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6