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

• ChemBase编号: 409765
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)COc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)COc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-20(16-26-19-9-2-1-3-10-19)23-12-5-8-18(15-23)21-22-11-13-24(21)14-17-6-4-7-17/h1-3,9-11,13,17-18H,4-8,12,14-16H2
• InChIKey: XFDXOECDULATGN-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-phenoxyethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-phenoxyethanone
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(phenoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.580116
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1463547
• LogD (pH = 7.4): 2.7842102
• Log P: 2.8129938
• 摩尔折射率: 100.6988 cm^3
• 极化性: 39.180252 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.11
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6