4-(5-methylpyridin-2-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-ol

• ChemBase编号: 817137
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c2NCCCc2ccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C21H25N3O2/c1-15-7-8-18(23-14-15)21(26)9-12-24(13-10-21)20(25)17-6-2-4-16-5-3-11-22-19(16)17/h2,4,6-8,14,22,26H,3,5,9-13H2,1H3
• InChIKey: VFCGVIRJGUNUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4063668
• LogD (pH = 7.4): 2.524623
• Log P: 2.5263743
• 摩尔折射率: 103.773 cm^3
• 极化性: 38.572052 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: 1.93
• LOG S: -3.41
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2