1-({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)-4-methylpiperazine

• ChemBase编号: 853703
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H27N5O2/c1-22-9-11-23(12-10-22)14-16-4-5-17(26-16)19(25)24-8-2-3-15(13-24)18-20-6-7-21-18/h4-7,15H,2-3,8-14H2,1H3,(H,20,21)
• InChIKey: FEWHPXYQEAKOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)-4-methylpiperazine
• 别名: 1-[(5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-furyl)methyl]-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 12.86815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4798088
• LogD (pH = 7.4): -0.057432428
• Log P: 0.4702067
• 摩尔折射率: 100.8287 cm^3
• 极化性: 38.30048 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.31
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4