N-(2,3-dihydro-1H-inden-4-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 349639
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1c2c(CCC2)ccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C21H25N3O2/c1-15-8-9-19(22-14-15)21(26)10-12-24(13-11-21)20(25)23-18-7-3-5-16-4-2-6-17(16)18/h3,5,7-9,14,26H,2,4,6,10-13H2,1H3,(H,23,25)
• InChIKey: CLPYQMBBVPZENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.151358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8617592
• LogD (pH = 7.4): 2.9786153
• Log P: 2.980349
• 摩尔折射率: 103.0111 cm^3
• 极化性: 38.695045 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.76
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2