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

• ChemBase编号: 420349
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)c(n[nH]c1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1c[nH]nc1C
• 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)15-11-18-19-13(15)2/h11,14H,3-10,12H2,1-2H3,(H,18,19)
• InChIKey: XYFNCYOTDFNJLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.726228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77864856
• LogD (pH = 7.4): 0.19207558
• Log P: 0.24111447
• 摩尔折射率: 95.1325 cm^3
• 极化性: 35.864185 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: -2.88
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 2