ethyl 4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 847187
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C16H26N4O2/c1-2-22-16(21)15-13(10-17-18-15)11-19-7-5-6-14(12-19)20-8-3-4-9-20/h10,14H,2-9,11-12H2,1H3,(H,17,18)
• InChIKey: RCFUOIZQXHUVEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.177048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7926989
• LogD (pH = 7.4): -0.68035066
• Log P: 1.1420337
• 摩尔折射率: 87.4613 cm^3
• 极化性: 33.424957 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.2
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4