3-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 712603
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C20H29N3O/c1-5-18-13-22(8-9-23(18)14(2)3)12-17-11-16-10-15(4)6-7-19(16)21-20(17)24/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,21,24)
• InChIKey: TXKRXUBLQXOTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• 别名: 3-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14665972
• LogD (pH = 7.4): 1.5388924
• Log P: 3.4936895
• 摩尔折射率: 102.3393 cm^3
• 极化性: 38.677204 Å^3
• 极化表面积: 35.58 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: 3.24
• LOG S: -4.36
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4