ethyl 4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 482890
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C17H27N5O3/c1-3-25-17(24)21-9-7-20(8-10-21)14-5-4-6-22(12-14)16(23)15-11-13(2)18-19-15/h11,14H,3-10,12H2,1-2H3,(H,18,19)
• InChIKey: WEFYHABIRDFOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.898396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27403367
• LogD (pH = 7.4): 0.6516782
• Log P: 0.695156
• 摩尔折射率: 95.3187 cm^3
• 极化性: 35.869263 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.32
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 2