1-ethyl-6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 458644
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC(Oc2cnccc2)CC1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H25N3O/c1-2-24-13-7-18-6-5-17(14-21(18)24)16-23-11-8-19(9-12-23)25-20-4-3-10-22-15-20/h3-7,10,13-15,19H,2,8-9,11-12,16H2,1H3
• InChIKey: LVVZDOCHQPGCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}indole
• 别名: 1-ethyl-6-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14843865
• LogD (pH = 7.4): 1.9468185
• Log P: 3.0284274
• 摩尔折射率: 101.1598 cm^3
• 极化性: 40.41228 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.83
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5