1-(4-{[4-(4-hydroxy-2,8-dimethylquinolin-3-yl)butan-2-yl]amino}piperidin-1-yl)propan-1-one

• ChemBase编号: 327881
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: n1c2c(c(c(c1C)CCC(NC1CCN(C(=O)CC)CC1)C)O)cccc2C
• Canonical SMILES: CCC(=O)N1CCC(CC1)NC(CCc1c(C)nc2c(c1O)cccc2C)C
• InChI: InChI=1S/C23H33N3O2/c1-5-21(27)26-13-11-18(12-14-26)24-16(3)9-10-19-17(4)25-22-15(2)7-6-8-20(22)23(19)28/h6-8,16,18,24H,5,9-14H2,1-4H3,(H,25,28)
• InChIKey: VHALHOKFTHGZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4-hydroxy-2,8-dimethylquinolin-3-yl)butan-2-yl]amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{[4-(4-hydroxy-2,8-dimethylquinolin-3-yl)butan-2-yl]amino}piperidin-1-yl)propan-1-one
• 别名: 2,8-dimethyl-3-{3-[(1-propionylpiperidin-4-yl)amino]butyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 11.415264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10021526
• LogD (pH = 7.4): 0.36071068
• Log P: 2.8971615
• 摩尔折射率: 112.9649 cm^3
• 极化性: 45.123466 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -5.13
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6