3-(2-methoxyphenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 855950
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C2CN(C(=O)CCc3c(OC)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H25N3O2/c1-21-13-11-20-19(21)16-7-5-12-22(14-16)18(23)10-9-15-6-3-4-8-17(15)24-2/h3-4,6,8,11,13,16H,5,7,9-10,12,14H2,1-2H3
• InChIKey: CHUPXRTYUVRGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-methoxyphenyl)propanoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5097973
• LogD (pH = 7.4): 2.1613967
• Log P: 2.1921813
• 摩尔折射率: 93.9798 cm^3
• 极化性: 36.22385 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5