3-[(4-ethoxypiperidin-1-yl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 538296
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C20H26N2O2/c1-2-24-18-6-8-22(9-7-18)13-17-11-16-10-14-4-3-5-15(14)12-19(16)21-20(17)23/h10-12,18H,2-9,13H2,1H3,(H,21,23)
• InChIKey: BXBFVGHTYBNDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethoxypiperidin-1-yl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-[(4-ethoxypiperidin-1-yl)methyl]-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-[(4-ethoxypiperidin-1-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.825519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16905922
• LogD (pH = 7.4): 1.5729277
• Log P: 2.746348
• 摩尔折射率: 99.2431 cm^3
• 极化性: 37.013435 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.63
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4