methyl 5-oxo-5-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)pentanoate

• ChemBase编号: 594726
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H34N4O4/c1-31-23(30)9-4-8-21(28)27-13-5-6-19(18-27)10-11-22(29)26-16-14-25(15-17-26)20-7-2-3-12-24-20/h2-3,7,12,19H,4-6,8-11,13-18H2,1H3
• InChIKey: OFWNIQMRJBSQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-5-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)pentanoate
• IUPAC传统名: methyl 5-oxo-5-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)pentanoate
• 别名: methyl 5-oxo-5-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)pentanoate

理论计算性质

JChem

• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5050195
• LogD (pH = 7.4): 1.330122
• Log P: 1.3720582
• 摩尔折射率: 118.3245 cm^3
• 极化性: 45.474476 Å^3

Provided by Chembridge

• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.97