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

• ChemBase编号: 414342
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O/c23-17(11-14-12-21-16-4-2-1-3-15(14)16)22-9-5-13(6-10-22)18-19-7-8-20-18/h1-4,7-8,12-13,21H,5-6,9-11H2,(H,19,20)
• InChIKey: SETPUSLLNUCDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 12.89584
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8562067
• LogD (pH = 7.4): 1.5792156
• Log P: 1.6244625
• 摩尔折射率: 89.2594 cm^3
• 极化性: 35.31752 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 1.27
• LOG S: -2.53
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3