4-(1H-indol-3-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 842533
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C2CN(C(=O)CCCc3c[nH]c4c3cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-24-13-11-22-21(24)17-7-5-12-25(15-17)20(26)10-4-6-16-14-23-19-9-3-2-8-18(16)19/h2-3,8-9,11,13-14,17,23H,4-7,10,12,15H2,1H3
• InChIKey: YVFYIOHPSGPHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(1H-indol-3-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]butan-1-one
• 别名: 3-{4-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-4-oxobutyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.170927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2107992
• LogD (pH = 7.4): 2.8623986
• Log P: 2.8931835
• 摩尔折射率: 103.2041 cm^3
• 极化性: 40.77065 Å^3
• 极化表面积: 53.92 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: 2.47
• LOG S: -3.87
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5