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

• ChemBase编号: 375805
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H27N5O4/c1-2-30-21(29)24-12-10-23(11-13-24)16-6-5-8-25(15-16)19(27)17-14-22-18-7-3-4-9-26(18)20(17)28/h3-4,7,9,14,16H,2,5-6,8,10-13,15H2,1H3
• InChIKey: ZHGODZCGJRFMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9512361
• LogD (pH = 7.4): 0.21615916
• Log P: 0.30004096
• 摩尔折射率: 112.5428 cm^3
• 极化性: 42.393353 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.48
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2