1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 834129
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)CC1CCC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H29N3O/c1-17-4-2-7-19(14-17)15-21(26)24-11-8-20(9-12-24)22-23-10-13-25(22)16-18-5-3-6-18/h2,4,7,10,13-14,18,20H,3,5-6,8-9,11-12,15-16H2,1H3
• InChIKey: OUYNPJFUBJDBCU-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-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-methylphenyl)ethanone
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(3-methylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8075917
• LogD (pH = 7.4): 3.4574263
• Log P: 3.487944
• 摩尔折射率: 104.6538 cm^3
• 极化性: 40.27213 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.75
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5