N-[1-(1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 321443
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(n(ncc1)C1CCN(Cc2c3oc4c(c3ccc2)cccc4)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C23H24N4O2/c1-16(28)25-22-9-12-24-27(22)18-10-13-26(14-11-18)15-17-5-4-7-20-19-6-2-3-8-21(19)29-23(17)20/h2-9,12,18H,10-11,13-15H2,1H3,(H,25,28)
• InChIKey: ZSPJOXGJRKXGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: N-{1-[1-(dibenzo[b,d]furan-4-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.61314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6870998
• LogD (pH = 7.4): 0.7026622
• Log P: 2.6573877
• 摩尔折射率: 124.3102 cm^3
• 极化性: 45.308014 Å^3
• 极化表面积: 63.3 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: 3.47
• LOG S: -5.3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4