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

• ChemBase编号: 793894
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H27N3O2/c1-16-21-11-14-22(16)13-10-18-8-5-6-12-23(18)20(24)15-17-7-3-4-9-19(17)25-2/h3-4,7,9,11,14,18H,5-6,8,10,12-13,15H2,1-2H3
• InChIKey: CLELNSULUBLINX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0809469
• LogD (pH = 7.4): 1.8488727
• Log P: 2.093817
• 摩尔折射率: 98.5032 cm^3
• 极化性: 38.06818 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: 2.26
• LOG S: -3.62
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6