3-[(3-phenylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 783984
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(NCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c24-20-17(12-16-8-4-5-9-18(16)22-20)13-23-11-10-21-19(14-23)15-6-2-1-3-7-15/h1-9,12,19,21H,10-11,13-14H2,(H,22,24)
• InChIKey: ZKHIOYNXMFJXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-phenylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 3-[(3-phenylpiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.555724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47308522
• LogD (pH = 7.4): 1.1424898
• Log P: 2.6689801
• 摩尔折射率: 98.176 cm^3
• 极化性: 37.30565 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.86
• LOG S: -3.97
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3