2,3-dimethyl-7-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase编号: 865816
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(N2CCCCC2)C1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H27N3/c1-14-15(2)20-19-16(7-6-8-18(14)19)11-21-12-17(13-21)22-9-4-3-5-10-22/h6-8,17,20H,3-5,9-13H2,1-2H3
• InChIKey: JYUGCGFVRSMLSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.269539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3737722
• LogD (pH = 7.4): 2.0380366
• Log P: 3.48364
• 摩尔折射率: 93.7404 cm^3
• 极化性: 37.32362 Å^3
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.67
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 3