ethyl 4-[(4-{[1-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 607660
• 分子式: C31H38N4O5
• 平均质量: 546.65722
• 单一同位素质量: 546.28422034
• SMILES: c1(C(=O)N2CC(COc3ccc(CN4CCN(C(=O)OCC)CC4)cc3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C31H38N4O5/c1-3-39-31(38)34-17-15-33(16-18-34)19-23-10-12-25(13-11-23)40-22-24-7-6-14-35(20-24)30(37)27-21-32(2)28-9-5-4-8-26(28)29(27)36/h4-5,8-13,21,24H,3,6-7,14-20,22H2,1-2H3
• InChIKey: AOXCGJROVVLVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(1-methyl-4-oxoquinoline-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-({1-[(1-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0887506
• LogD (pH = 7.4): 3.104017
• Log P: 3.1593933
• 摩尔折射率: 154.883 cm^3
• 极化性: 58.987774 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -6.16
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 6