methyl 3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carboxylate

• ChemBase编号: 323577
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)OC)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: COC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H28N4O3/c1-26-19(25)23-10-4-5-16(15-23)7-8-18(24)22-13-11-21(12-14-22)17-6-2-3-9-20-17/h2-3,6,9,16H,4-5,7-8,10-15H2,1H3
• InChIKey: XNPSYDGYSKKWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carboxylate
• 别名: methyl 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7089854
• LogD (pH = 7.4): 1.5340877
• Log P: 1.5760238
• 摩尔折射率: 99.6847 cm^3
• 极化性: 38.029415 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.47
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5