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

• ChemBase编号: 716442
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ccc(cc2)C)CC1)CC1CC1
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O/c1-16-2-4-17(5-3-16)14-20(25)23-11-8-19(9-12-23)21-22-10-13-24(21)15-18-6-7-18/h2-5,10,13,18-19H,6-9,11-12,14-15H2,1H3
• InChIKey: MPFGBUDBSDZCMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.94
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.363023
• LogD (pH = 7.4): 3.0128577
• Log P: 3.0433753
• 摩尔折射率: 100.0528 cm^3
• 极化性: 38.428432 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
• 质子受体: 2
• 质子供体: 0