1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 710347
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H27N3O2/c1-16(26)19-7-2-3-8-20(19)22(27)24-12-9-18(10-13-24)21-23-11-14-25(21)15-17-5-4-6-17/h2-3,7-8,11,14,17-18H,4-6,9-10,12-13,15H2,1H3
• InChIKey: HNJFISRLFQKABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.479952
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8716525
• LogD (pH = 7.4): 2.5214872
• Log P: 2.5520046
• 摩尔折射率: 105.964 cm^3
• 极化性: 40.180355 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5