5-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 582262
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H25N3O/c1-16-6-7-21-20(10-16)18(12-23-21)13-24-9-3-5-19(14-24)25-15-17-4-2-8-22-11-17/h2,4,6-8,10-12,19,23H,3,5,9,13-15H2,1H3
• InChIKey: GHFOZWRUZCLWFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23913619
• LogD (pH = 7.4): 1.888458
• Log P: 3.4522157
• 摩尔折射率: 101.4388 cm^3
• 极化性: 40.42554 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.86
• LOG S: -1.78
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5