ethyl 1-[3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate

• ChemBase编号: 610728
• 分子式: C27H39N3O5
• 平均质量: 485.61566
• 单一同位素质量: 485.28897136
• SMILES: c1(nc2c(cc1CNCC1(O)CCCCC1)c(ccc2OC)OC)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(OC)ccc(c2cc1CNCC1(O)CCCCC1)OC
• InChI: InChI=1S/C27H39N3O5/c1-4-35-26(31)19-10-14-30(15-11-19)25-20(17-28-18-27(32)12-6-5-7-13-27)16-21-22(33-2)8-9-23(34-3)24(21)29-25/h8-9,16,19,28,32H,4-7,10-15,17-18H2,1-3H3
• InChIKey: DZIZMILTNSAEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-5,8-dimethoxyquinolin-2-yl]piperidine-4-carboxylate
• 别名: ethyl 1-[3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-5,8-dimethoxy-2-quinolinyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.421291
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.63540715
• LogD (pH = 7.4): 2.0899527
• Log P: 3.685158
• 摩尔折射率: 135.9915 cm^3
• 极化性: 54.03039 Å^3
• 极化表面积: 93.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.09
• LOG S: -5.7
• 极化表面积: 93.15 Å^2
• 可自由旋转的化学键: 6