1-[4-(furan-2-yl)benzoyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 653567
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H25N3O2/c1-17-23-12-15-24(17)14-11-20-5-2-3-13-25(20)22(26)19-9-7-18(8-10-19)21-6-4-16-27-21/h4,6-10,12,15-16,20H,2-3,5,11,13-14H2,1H3
• InChIKey: RNHSJORQFSFCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)benzoyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[4-(furan-2-yl)benzoyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[4-(2-furyl)benzoyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9659247
• LogD (pH = 7.4): 2.7338505
• Log P: 2.9787948
• 摩尔折射率: 105.5157 cm^3
• 极化性: 41.317043 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: 2.3
• LOG S: -3.81
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5