5-methoxy-3-methyl-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 660330
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c1-15-19-12-17(25-2)5-6-20(19)23-21(15)14-24-10-7-16(8-11-24)26-18-4-3-9-22-13-18/h3-6,9,12-13,16,23H,7-8,10-11,14H2,1-2H3
• InChIKey: WJLURXHVDLRSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.042744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059962485
• LogD (pH = 7.4): 1.8737988
• Log P: 2.7236946
• 摩尔折射率: 102.8964 cm^3
• 极化性: 41.056095 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 3.18
• LOG S: -3.47
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5