1-[1-(2,6-dimethylquinoline-3-carbonyl)piperidin-4-yl]-2-methylpropan-1-ol

• ChemBase编号: 573679
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(C(=O)N2CCC(C(C(C)C)O)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CC(C(C1CCN(CC1)C(=O)c1cc2cc(C)ccc2nc1C)O)C
• InChI: InChI=1S/C21H28N2O2/c1-13(2)20(24)16-7-9-23(10-8-16)21(25)18-12-17-11-14(3)5-6-19(17)22-15(18)4/h5-6,11-13,16,20,24H,7-10H2,1-4H3
• InChIKey: MHVGZOUUEHFMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,6-dimethylquinoline-3-carbonyl)piperidin-4-yl]-2-methylpropan-1-ol
• IUPAC传统名: 1-[1-(2,6-dimethylquinoline-3-carbonyl)piperidin-4-yl]-2-methylpropan-1-ol
• 别名: 1-{1-[(2,6-dimethylquinolin-3-yl)carbonyl]piperidin-4-yl}-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.708941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.141037
• LogD (pH = 7.4): 3.1562178
• Log P: 3.156415
• 摩尔折射率: 100.4405 cm^3
• 极化性: 39.785423 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3