1-(3-methylpyridin-2-yl)-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine

• ChemBase编号: 706620
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C22H30N4O2/c1-17-7-6-10-23-21(17)25-13-15-26(16-14-25)22(27)20-9-8-19(28-20)18(2)24-11-4-3-5-12-24/h6-10,18H,3-5,11-16H2,1-2H3
• InChIKey: CZJPSDODVZRJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-{5-[1-(1-piperidinyl)ethyl]-2-furoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.568604
• LogD (pH = 7.4): 2.2428405
• Log P: 3.0882702
• 摩尔折射率: 112.0481 cm^3
• 极化性: 41.95609 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.72
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4