3-[(4-butyl-3-oxopiperazin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 608332
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C19H25N3O2/c1-3-4-7-22-9-8-21(13-18(22)23)12-16-11-15-10-14(2)5-6-17(15)20-19(16)24/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: FVMSLPUNAHXEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-butyl-3-oxopiperazin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-butyl-3-oxopiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• 别名: 3-[(4-butyl-3-oxopiperazin-1-yl)methyl]-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 97.7838 cm^3
• 极化性: 36.49388 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.870821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5612043
• LogD (pH = 7.4): 2.1866243
• Log P: 2.2048564

Provided by Chembridge

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.14