N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 547521
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C22H24N4O2/c27-22(26-14-12-25(13-15-26)16-8-10-23-11-9-16)24-19-6-3-5-18-17-4-1-2-7-20(17)28-21(18)19/h3,5-6,8-11H,1-2,4,7,12-15H2,(H,24,27)
• InChIKey: SKYUSWSSJKWQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: 4-pyridin-4-yl-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.460072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2378702
• LogD (pH = 7.4): 2.3861475
• Log P: 3.2208014
• 摩尔折射率: 110.1376 cm^3
• 极化性: 41.829617 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.73
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 2