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

• ChemBase编号: 615094
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H27N3O3/c1-16-21-11-15-22(16)12-3-4-20(24)23-13-9-19(10-14-23)26-18-7-5-17(25-2)6-8-18/h5-8,11,15,19H,3-4,9-10,12-14H2,1-2H3
• InChIKey: PICAZCYOZGJSDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32721356
• LogD (pH = 7.4): 1.0950564
• Log P: 1.3401233
• 摩尔折射率: 99.9522 cm^3
• 极化性: 38.752018 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: 2.06
• LOG S: -3.57
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7