4-(2-methyl-1H-imidazol-1-yl)-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 638319
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H27N3O2/c1-16-5-7-18(8-6-16)25-19-9-13-23(14-10-19)20(24)4-3-12-22-15-11-21-17(22)2/h5-8,11,15,19H,3-4,9-10,12-14H2,1-2H3
• InChIKey: XKWPQPPYOGANDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-1-one
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(4-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9983062
• LogD (pH = 7.4): 1.766149
• Log P: 2.011216
• 摩尔折射率: 98.5302 cm^3
• 极化性: 37.993797 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: 2.56
• LOG S: -3.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6