ethyl 4-({[6-methyl-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 335661
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)CC=C)CNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: C=CCn1c(=O)c(CNC2CCN(CC2)C(=O)OCC)cc2c1ccc(c2)C
• InChI: InChI=1S/C22H29N3O3/c1-4-10-25-20-7-6-16(3)13-17(20)14-18(21(25)26)15-23-19-8-11-24(12-9-19)22(27)28-5-2/h4,6-7,13-14,19,23H,1,5,8-12,15H2,2-3H3
• InChIKey: BBWXKMHHUVCLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[6-methyl-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydroquinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[6-methyl-2-oxo-1-(prop-2-en-1-yl)quinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-allyl-6-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.6972511
• LogD (pH = 7.4): 0.7127252
• Log P: 2.376157
• 摩尔折射率: 111.2574 cm^3
• 极化性: 42.468945 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.77
• LOG S: -4.98
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4