3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 568519
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H24N2O3/c1-24-12-18(19-6-2-3-7-20(19)24)14-25-10-4-5-17(13-25)23(26)16-8-9-21-22(11-16)28-15-27-21/h2-3,6-9,11-12,17H,4-5,10,13-15H2,1H3
• InChIKey: NPOHYXIADXBDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 3-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1-methylindole
• 别名: 1,3-benzodioxol-5-yl{1-[(1-methyl-1H-indol-3-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.497198
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8490233
• LogD (pH = 7.4): 2.566527
• Log P: 3.8435712
• 摩尔折射率: 108.3958 cm^3
• 极化性: 43.101143 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.51
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4