1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 662626
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1nc2c(n1C)ccc(C(=O)N1CCC(c3ncc(cc3)C)(CC1)O)c2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C19H21N5O2/c1-13-3-6-17(20-12-13)19(26)7-9-24(10-8-19)18(25)14-4-5-16-15(11-14)21-22-23(16)2/h3-6,11-12,26H,7-10H2,1-2H3
• InChIKey: SKVSLMOKQGBUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2522604
• LogD (pH = 7.4): 1.369118
• Log P: 1.3708514
• 摩尔折射率: 108.8847 cm^3
• 极化性: 37.919857 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.09
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2