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

• ChemBase编号: 364103
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1nc2c(n1CCC(=O)N1CCC(c3ncc(cc3)C)(CC1)O)cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-15-6-7-18(21-14-15)20(27)9-12-24(13-10-20)19(26)8-11-25-17-5-3-2-4-16(17)22-23-25/h2-7,14,27H,8-13H2,1H3
• InChIKey: YARQGICFYPEUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3096703
• LogD (pH = 7.4): 1.4265311
• Log P: 1.4282645
• 摩尔折射率: 112.4125 cm^3
• 极化性: 40.054882 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4