2-{[3-(2-methoxyethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole

• ChemBase编号: 497524
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CCC1)CCOC
• Canonical SMILES: COCCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C18H26N2O/c1-14-16-7-3-4-8-17(16)19-18(14)13-20-10-5-6-15(12-20)9-11-21-2/h3-4,7-8,15,19H,5-6,9-13H2,1-2H3
• InChIKey: XWQZEVAHIAWRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-methoxyethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole
• IUPAC传统名: 2-{[3-(2-methoxyethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole
• 别名: 2-{[3-(2-methoxyethyl)piperidin-1-yl]methyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.766682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.013422114
• LogD (pH = 7.4): 1.412578
• Log P: 3.3131826
• 摩尔折射率: 88.5004 cm^3
• 极化性: 35.426655 Å^3
• 极化表面积: 28.26 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.81
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 5