1-{1-[1-(furan-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}-4-methylpiperazine

• ChemBase编号: 624063
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(c1cocc1)N1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C21H32N4O3/c1-22-10-12-24(13-11-22)20(26)17-3-2-7-25(15-17)19-4-8-23(9-5-19)21(27)18-6-14-28-16-18/h6,14,16-17,19H,2-5,7-13,15H2,1H3
• InChIKey: HYCZNHNJGXFGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(furan-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(furan-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}-4-methylpiperazine
• 别名: 1'-(3-furoyl)-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.6542687
• LogD (pH = 7.4): -1.9921601
• Log P: 0.15483709
• 摩尔折射率: 108.7879 cm^3
• 极化性: 41.587822 Å^3
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.69
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 3