3-(furan-2-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 725849
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CC(c2occc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-24-14-11-23-22(24)18-9-12-25(13-10-18)21(26)16-19(20-8-5-15-27-20)17-6-3-2-4-7-17/h2-8,11,14-15,18-19H,9-10,12-13,16H2,1H3
• InChIKey: IXPIFUSMMTYWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: 1-[3-(2-furyl)-3-phenylpropanoyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.901171
• LogD (pH = 7.4): 2.5644279
• Log P: 2.5970612
• 摩尔折射率: 104.7821 cm^3
• 极化性: 40.16215 Å^3
• 极化表面积: 51.27 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: 2.9
• LOG S: -4.33
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5