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

• ChemBase编号: 627242
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1)CC1CC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24ClN3O2/c21-17-3-5-18(6-4-17)26-14-19(25)23-10-7-16(8-11-23)20-22-9-12-24(20)13-15-1-2-15/h3-6,9,12,15-16H,1-2,7-8,10-11,13-14H2
• InChIKey: ISOVQWUREWFARQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.58628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1362102
• LogD (pH = 7.4): 2.7860448
• Log P: 2.8165622
• 摩尔折射率: 101.0566 cm^3
• 极化性: 39.212433 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: 2.8
• LOG S: -4.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6