2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 500173
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-14-6-7-17(20-12-14)19(26)8-10-23(11-9-19)18(25)13-24-21-15-4-2-3-5-16(15)22-24/h2-7,12,26H,8-11,13H2,1H3
• InChIKey: QFWALISONQGEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1342864
• LogD (pH = 7.4): 1.2511432
• Log P: 1.2528766
• 摩尔折射率: 108.0352 cm^3
• 极化性: 38.20975 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.23
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3