ethyl 3-[(3-chlorophenyl)methyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 490586
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: C1(C(=O)OCC)(CN(Cc2n(c3ncccn3)ccc2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccn1c1ncccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN4O2/c1-2-31-22(30)24(16-19-7-3-8-20(25)15-19)10-5-13-28(18-24)17-21-9-4-14-29(21)23-26-11-6-12-27-23/h3-4,6-9,11-12,14-15H,2,5,10,13,16-18H2,1H3
• InChIKey: NRCVXZLWNIVZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1234741
• LogD (pH = 7.4): 3.8696961
• Log P: 5.0215898
• 摩尔折射率: 132.5883 cm^3
• 极化性: 47.28822 Å^3
• 极化表面积: 60.25 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: 4.93
• LOG S: -3.9
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6