2-(1H-indol-3-yl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 566271
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-15(2)25-11-9-22-21(25)16-6-5-10-24(14-16)20(26)12-17-13-23-19-8-4-3-7-18(17)19/h3-4,7-9,11,13,15-16,23H,5-6,10,12,14H2,1-2H3
• InChIKey: YHUXFDACPAGHOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.122347
• LogD (pH = 7.4): 2.7500184
• Log P: 2.777429
• 摩尔折射率: 103.1695 cm^3
• 极化性: 40.769283 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.83
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4