ethyl 4-({[2-oxo-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 863511
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC1CCN(C(=O)OCC)CC1)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNC2CCN(CC2)C(=O)OCC)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C24H31N3O3/c1-3-10-27-22-15-18-7-5-6-17(18)13-19(22)14-20(23(27)28)16-25-21-8-11-26(12-9-21)24(29)30-4-2/h3,13-15,21,25H,1,4-12,16H2,2H3
• InChIKey: SITQOGCSPGHRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[2-oxo-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[2-oxo-1-(prop-2-en-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-allyl-2-oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl)methyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20596348
• LogD (pH = 7.4): 1.1981066
• Log P: 2.8704212
• 摩尔折射率: 119.0974 cm^3
• 极化性: 45.344116 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.64
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5