ethyl 1-[7-chloro-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 718361
• 分子式: C25H34ClN3O3
• 平均质量: 460.00876
• 单一同位素质量: 459.22886964
• SMILES: c1(nc2c(cc1CNCC1(O)CCCCC1)ccc(c2)Cl)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(Cl)ccc2cc1CNCC1(O)CCCCC1
• InChI: InChI=1S/C25H34ClN3O3/c1-2-32-24(30)19-7-6-12-29(16-19)23-20(13-18-8-9-21(26)14-22(18)28-23)15-27-17-25(31)10-4-3-5-11-25/h8-9,13-14,19,27,31H,2-7,10-12,15-17H2,1H3
• InChIKey: HQPYPUNRURCPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[7-chloro-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[7-chloro-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[7-chloro-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-2-quinolinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.4212885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7246853
• LogD (pH = 7.4): 3.2023904
• Log P: 4.7604527
• 摩尔折射率: 127.7159 cm^3
• 极化性: 50.85199 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.88
• LOG S: -6.44
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6