ethyl 1-{1-[(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}piperidine-3-carboxylate

• ChemBase编号: 459305
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)C)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)C)OC
• InChI: InChI=1S/C25H35N3O4/c1-4-32-25(30)19-6-5-11-28(17-19)21-9-12-27(13-10-21)16-20-14-18-7-8-22(31-3)15-23(18)26(2)24(20)29/h7-8,14-15,19,21H,4-6,9-13,16-17H2,1-3H3
• InChIKey: IIPACAUBYLRYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[(7-methoxy-1-methyl-2-oxoquinolin-3-yl)methyl]piperidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1'-[(7-methoxy-1-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.856985
• LogD (pH = 7.4): -0.49155065
• Log P: 1.8855892
• 摩尔折射率: 125.9136 cm^3
• 极化性: 48.652355 Å^3
• 极化表面积: 62.32 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: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.65
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4