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

• ChemBase编号: 582388
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)CC#C)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)CC#C)OC
• InChI: InChI=1S/C27H35N3O4/c1-4-12-30-25-17-24(33-3)9-8-20(25)16-22(26(30)31)18-28-14-10-23(11-15-28)29-13-6-7-21(19-29)27(32)34-5-2/h1,8-9,16-17,21,23H,5-7,10-15,18-19H2,2-3H3
• InChIKey: XDEJRFCQSVKNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{[7-methoxy-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{[7-methoxy-2-oxo-1-(prop-2-yn-1-yl)quinolin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 1'-{[7-methoxy-2-oxo-1-(2-propyn-1-yl)-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): -2.5879922
• LogD (pH = 7.4): -0.25076082
• Log P: 2.1136723
• 摩尔折射率: 133.4938 cm^3
• 极化性: 51.237198 Å^3
• 极化表面积: 62.32 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.76
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6