1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-phenylbutane-1,4-dione

• ChemBase编号: 684419
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCC(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-21(19-8-2-1-3-9-19)11-12-22(28)25-14-5-10-20(17-25)23-24-13-15-26(23)16-18-6-4-7-18/h1-3,8-9,13,15,18,20H,4-7,10-12,14,16-17H2
• InChIKey: QDVOKLUWMIAIOA-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}-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-4-phenylbutane-1,4-dione
• 别名: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.96502
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2085526
• LogD (pH = 7.4): 2.8464084
• Log P: 2.875192
• 摩尔折射率: 109.4471 cm^3
• 极化性: 42.238922 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.58
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7