ethyl 3-[(3-methoxyphenyl)methyl]-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 325746
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(N3C(=O)NCC3)cc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O4/c1-3-33-24(30)26(17-21-6-4-7-23(16-21)32-2)12-5-14-28(19-26)18-20-8-10-22(11-9-20)29-15-13-27-25(29)31/h4,6-11,16H,3,5,12-15,17-19H2,1-2H3,(H,27,31)
• InChIKey: RQNAIKUHHNROPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[4-(2-oxo-1-imidazolidinyl)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31032842
• LogD (pH = 7.4): 1.9576088
• Log P: 3.4434605
• 摩尔折射率: 127.5898 cm^3
• 极化性: 49.540546 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.26
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6