N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 711099
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(NC(=O)c2cc(CN3C(CCO)CCCC3)ccc2)cnn1CC
• Canonical SMILES: OCCC1CCCCN1Cc1cccc(c1)C(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C19H27N5O2/c1-2-24-20-13-18(22-24)21-19(26)16-7-5-6-15(12-16)14-23-10-4-3-8-17(23)9-11-25/h5-7,12-13,17,25H,2-4,8-11,14H2,1H3,(H,21,22,26)
• InChIKey: GOSZGAUIGXOERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2-ethyl-1,2,3-triazol-4-yl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• 别名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-3-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.618132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82344276
• LogD (pH = 7.4): 0.9386541
• Log P: 1.9899437
• 摩尔折射率: 115.9982 cm^3
• 极化性: 38.612724 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7