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

• ChemBase编号: 711164
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O/c28-22(13-19-14-25-21-9-2-1-8-20(19)21)26-11-4-7-18(16-26)23-24-10-12-27(23)15-17-5-3-6-17/h1-2,8-10,12,14,17-18,25H,3-7,11,13,15-16H2
• InChIKey: KTVUBMPMXSRAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.5625527
• LogD (pH = 7.4): 3.2004085
• Log P: 3.229192
• 摩尔折射率: 110.5451 cm^3
• 极化性: 43.724007 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
• Acid pKa: 16.057808
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2