3-{[3-(dimethylamino)piperidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 840124
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cc2cc3CCCc3cc2[nH]c1=O)C
• InChI: InChI=1S/C20H27N3O/c1-22(2)18-7-4-8-23(13-18)12-17-10-16-9-14-5-3-6-15(14)11-19(16)21-20(17)24/h9-11,18H,3-8,12-13H2,1-2H3,(H,21,24)
• InChIKey: UKUUKEAKDTUPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8255415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72802687
• LogD (pH = 7.4): 0.68290824
• Log P: 2.9125628
• 摩尔折射率: 101.2493 cm^3
• 极化性: 37.86019 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.22
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3