1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 319618
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ccc(cc2)OC)CC1)CC1CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H29N3O2/c1-27-20-7-5-17(6-8-20)15-21(26)24-12-9-19(10-13-24)22-23-11-14-25(22)16-18-3-2-4-18/h5-8,11,14,18-19H,2-4,9-10,12-13,15-16H2,1H3
• InChIKey: ZQJPUIOQFRGAID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1364992
• LogD (pH = 7.4): 2.7863338
• Log P: 2.8168511
• 摩尔折射率: 106.0758 cm^3
• 极化性: 41.01863 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: 2.96
• LOG S: -4.41
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6