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

• ChemBase编号: 471307
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(CN2CCC(CCC(=O)N3CCCC3)CC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C19H30N4O3/c1-2-26-19(25)18-16(13-20-21-18)14-22-11-7-15(8-12-22)5-6-17(24)23-9-3-4-10-23/h13,15H,2-12,14H2,1H3,(H,20,21)
• InChIKey: FJMXBLALWJDTPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44390428
• LogD (pH = 7.4): 1.1793947
• Log P: 1.5174496
• 摩尔折射率: 101.4046 cm^3
• 极化性: 38.648018 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.51
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6