ethyl 4-{7-chloro-3-[(1-cyclohexyl-N-cyclopropylformamido)methyl]quinolin-2-yl}piperazine-1-carboxylate

• ChemBase编号: 601100
• 分子式: C27H35ClN4O3
• 平均质量: 499.0448
• 单一同位素质量: 498.23976868
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N1CCN(C(=O)OCC)CC1)CN(C(=O)C1CCCCC1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)C1CCCCC1)C1CC1
• InChI: InChI=1S/C27H35ClN4O3/c1-2-35-27(34)31-14-12-30(13-15-31)25-21(16-20-8-9-22(28)17-24(20)29-25)18-32(23-10-11-23)26(33)19-6-4-3-5-7-19/h8-9,16-17,19,23H,2-7,10-15,18H2,1H3
• InChIKey: PAIWINNEMKXGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7-chloro-3-[(1-cyclohexyl-N-cyclopropylformamido)methyl]quinolin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{7-chloro-3-[(1-cyclohexyl-N-cyclopropylformamido)methyl]quinolin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(7-chloro-3-{[(cyclohexylcarbonyl)(cyclopropyl)amino]methyl}-2-quinolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.18474
• LogD (pH = 7.4): 5.234247
• Log P: 5.2349176
• 摩尔折射率: 137.447 cm^3
• 极化性: 54.010273 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.12
• LOG S: -7.33
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5