4-hydroxy-N-(1H-indazol-7-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 854576
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C19H21N5O2/c1-13-5-6-16(20-11-13)19(26)7-9-24(10-8-19)18(25)22-15-4-2-3-14-12-21-23-17(14)15/h2-6,11-12,26H,7-10H2,1H3,(H,21,23)(H,22,25)
• InChIKey: AIMRKPYYJAJYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(1H-indazol-7-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(1H-indazol-7-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-1H-indazol-7-yl-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.485063
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1771053
• LogD (pH = 7.4): 1.2936442
• Log P: 1.2957253
• 摩尔折射率: 100.145 cm^3
• 极化性: 38.36716 Å^3
• 极化表面积: 94.14 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: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.46
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 2