1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 842867
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c1-15-6-9-19(22-14-15)21(25)10-12-23(13-11-21)20(24)18-8-7-16-4-2-3-5-17(16)18/h2-6,9,14,18,25H,7-8,10-13H2,1H3
• InChIKey: UTGSKDGQIOWKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.373396
• LogD (pH = 7.4): 2.4902527
• Log P: 2.491986
• 摩尔折射率: 97.5335 cm^3
• 极化性: 37.724037 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.19
• LOG S: -3.52
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2