2-methoxy-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 538283
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-26-22-19(13-18-6-2-3-7-21(18)24-22)15-25-11-8-20(9-12-25)27-16-17-5-4-10-23-14-17/h2-7,10,13-14,20H,8-9,11-12,15-16H2,1H3
• InChIKey: QJCXKCSQHBAVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 2-methoxy-3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoline
• 别名: 2-methoxy-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}quinoline

理论计算性质

JChem

• 极化性: 42.563545 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36505136
• LogD (pH = 7.4): 2.1901639
• Log P: 2.9770703
• 摩尔折射率: 106.2299 cm^3

Provided by Chembridge

• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.96