1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 502511
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C2CN(C(=O)Cc3cc(OC)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-25-12-11-22-10-8-21-20(22)17-6-4-9-23(15-17)19(24)14-16-5-3-7-18(13-16)26-2/h3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,1-2H3
• InChIKey: QWCFLUJLJJKPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-methoxyphenyl)ethanone
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-methoxyphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0420327
• LogD (pH = 7.4): 1.6728163
• Log P: 1.7006372
• 摩尔折射率: 100.4223 cm^3
• 极化性: 38.76146 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.14
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7