1-[1-(3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-8-methylquinolin-2-yl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 406594
• 分子式: C28H42N4O2
• 平均质量: 466.65868
• 单一同位素质量: 466.3307766
• SMILES: c1(nc2c(cc1CNC1CC(OCC1)(C)C)cccc2C)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1nc2c(C)cccc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C28H42N4O2/c1-20-5-4-6-21-17-22(19-29-23-11-16-34-28(2,3)18-23)27(30-26(20)21)32-12-7-24(8-13-32)31-14-9-25(33)10-15-31/h4-6,17,23-25,29,33H,7-16,18-19H2,1-3H3
• InChIKey: HGJLSZYNPQCMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-8-methylquinolin-2-yl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-8-methylquinolin-2-yl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-(3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-8-methyl-2-quinolinyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4901357
• LogD (pH = 7.4): -0.7362068
• Log P: 2.9083755
• 摩尔折射率: 139.7185 cm^3
• 极化性: 55.195656 Å^3
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.8
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 5