8-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

• ChemBase编号: 748399
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c12c3C(=O)OCc2ccc(c1ccc3)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C21H25NO3/c1-2-21(14-23)9-4-10-22(13-21)11-15-7-8-16-12-25-20(24)18-6-3-5-17(15)19(16)18/h3,5-8,23H,2,4,9-14H2,1H3
• InChIKey: ZKYRCPXCFDNPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• IUPAC传统名: 8-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• 别名: 6-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-1H,3H-benzo[de]isochromen-1-one

理论计算性质

JChem

• Acid pKa: 15.071734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09476506
• LogD (pH = 7.4): 1.3599353
• Log P: 3.215961
• 摩尔折射率: 99.0182 cm^3
• 极化性: 39.52985 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.61
• LOG S: -2.9
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4