ethyl 3-(2-methoxyethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 701969
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(C(=O)OCC)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C22H31N3O4/c1-4-29-21(26)22(11-13-27-2)10-5-12-25(16-22)15-18-14-23-24-20(18)17-6-8-19(28-3)9-7-17/h6-9,14H,4-5,10-13,15-16H2,1-3H3,(H,23,24)
• InChIKey: RDKCCYUWUVEIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.527594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09282056
• LogD (pH = 7.4): 1.559413
• Log P: 3.0329819
• 摩尔折射率: 113.043 cm^3
• 极化性: 44.947456 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.49
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6