N-[2-(2-oxopiperidin-1-yl)ethyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 761081
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCCN1CCCCC1=O
• InChI: InChI=1S/C24H28N2O2/c27-23(25-14-16-26-15-6-5-11-24(26)28)17-22-20-9-3-1-7-18(20)12-13-19-8-2-4-10-21(19)22/h1-4,7-10,22H,5-6,11-17H2,(H,25,27)
• InChIKey: LCYXVSXFCTZPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxopiperidin-1-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-[2-(2-oxopiperidin-1-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.902994
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3733466
• LogD (pH = 7.4): 3.3733466
• Log P: 3.3733466
• 摩尔折射率: 111.3959 cm^3
• 极化性: 42.826603 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5