7-methoxy-3-[(3-methoxypiperidin-1-yl)methyl]-2-(3-methylphenyl)quinoline

• ChemBase编号: 418856
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(OC)CCC1)c1cc(ccc1)C
• Canonical SMILES: COC1CCCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C24H28N2O2/c1-17-6-4-7-19(12-17)24-20(15-26-11-5-8-22(16-26)28-3)13-18-9-10-21(27-2)14-23(18)25-24/h4,6-7,9-10,12-14,22H,5,8,11,15-16H2,1-3H3
• InChIKey: XPLSHYBTFIYQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[(3-methoxypiperidin-1-yl)methyl]-2-(3-methylphenyl)quinoline
• IUPAC传统名: 7-methoxy-3-[(3-methoxypiperidin-1-yl)methyl]-2-(3-methylphenyl)quinoline
• 别名: 7-methoxy-3-[(3-methoxy-1-piperidinyl)methyl]-2-(3-methylphenyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6267792
• LogD (pH = 7.4): 3.1655712
• Log P: 4.879712
• 摩尔折射率: 113.0453 cm^3
• 极化性: 46.67906 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.58
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5