methyl 2-[4-(pyridin-3-yl)piperazine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 751359
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(C(=O)N2CCN(CC2)c2cnccc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C17H24N4O3/c1-24-17(23)21-8-3-2-6-15(21)16(22)20-11-9-19(10-12-20)14-5-4-7-18-13-14/h4-5,7,13,15H,2-3,6,8-12H2,1H3
• InChIKey: MFEBNPOYXDRLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(pyridin-3-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(pyridin-3-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(3-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.962032
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44986176
• LogD (pH = 7.4): 0.73192036
• Log P: 0.7376375
• 摩尔折射率: 89.8621 cm^3
• 极化性: 34.36019 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.98
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3