1-[5-(methoxymethyl)furan-2-carbonyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 736130
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2CC(Cn3c(ncc3)C)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C17H23N3O3/c1-13-18-7-9-19(13)10-14-4-3-8-20(11-14)17(21)16-6-5-15(23-16)12-22-2/h5-7,9,14H,3-4,8,10-12H2,1-2H3
• InChIKey: KFAUOIYEDGXZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34504402
• LogD (pH = 7.4): 0.4234068
• Log P: 0.66757345
• 摩尔折射率: 87.2977 cm^3
• 极化性: 32.928955 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.96
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5