N-(3-methoxypropyl)-N-[(8-methoxyquinolin-2-yl)methyl]-1-methylpiperidin-4-amine

• ChemBase编号: 607955
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1c2c(OC)cccc2ccc1CN(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C21H31N3O2/c1-23-13-10-19(11-14-23)24(12-5-15-25-2)16-18-9-8-17-6-4-7-20(26-3)21(17)22-18/h4,6-9,19H,5,10-16H2,1-3H3
• InChIKey: XVIKIBARIVLWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-[(8-methoxyquinolin-2-yl)methyl]-1-methylpiperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-N-[(8-methoxyquinolin-2-yl)methyl]-1-methylpiperidin-4-amine
• 别名: N-(3-methoxypropyl)-N-[(8-methoxy-2-quinolinyl)methyl]-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.616782
• LogD (pH = 7.4): -0.017413734
• Log P: 2.0358882
• 摩尔折射率: 105.823 cm^3
• 极化性: 42.776066 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.87
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8