ethyl 4-({4-[(1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)piperazine-1-carboxylate

• ChemBase编号: 344923
• 分子式: C29H35N5O5
• 平均质量: 533.6187
• 单一同位素质量: 533.26381925
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C29H35N5O5/c1-2-38-29(37)32-16-14-31(15-17-32)19-22-8-10-24(11-9-22)39-21-23-6-5-12-33(20-23)27(35)25-18-30-26-7-3-4-13-34(26)28(25)36/h3-4,7-11,13,18,23H,2,5-6,12,14-17,19-21H2,1H3
• InChIKey: MIISADOZHIEROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[(1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({4-[(1-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-[4-({1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)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): 0.8409584
• LogD (pH = 7.4): 1.856221
• Log P: 1.9115974
• 摩尔折射率: 148.5586 cm^3
• 极化性: 56.31534 Å^3
• 极化表面积: 94.99 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: 7
• 质子供体: 0
• Log P: 1.89
• LOG S: -4.79
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6