2-[4-(acetamidomethyl)piperidin-1-yl]-2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}acetic acid

• ChemBase编号: 604370
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12c(C(N3CCC(CNC(=O)C)CC3)C(=O)O)cccc2c2c(o1)cccc2
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(c1cccc2c1oc1c2cccc1)C(=O)O
• InChI: InChI=1S/C22H24N2O4/c1-14(25)23-13-15-9-11-24(12-10-15)20(22(26)27)18-7-4-6-17-16-5-2-3-8-19(16)28-21(17)18/h2-8,15,20H,9-13H2,1H3,(H,23,25)(H,26,27)
• InChIKey: IGQCSVYXGQMRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(acetamidomethyl)piperidin-1-yl]-2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}acetic acid
• IUPAC传统名: [4-(acetamidomethyl)piperidin-1-yl](8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)acetic acid
• 别名: {4-[(acetylamino)methyl]piperidin-1-yl}(dibenzo[b,d]furan-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.1148016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4569929
• LogD (pH = 7.4): -0.45742765
• Log P: -0.45690736
• 摩尔折射率: 105.243 cm^3
• 极化性: 43.15692 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -7.72
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5