1-(2-methoxyethyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 860449
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1(ncc(c1)CNC(=O)C1CN(C(=O)CC1)CCOC)c1c(OC)cccc1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C20H26N4O4/c1-27-10-9-23-14-16(7-8-19(23)25)20(26)21-11-15-12-22-24(13-15)17-5-3-4-6-18(17)28-2/h3-6,12-13,16H,7-11,14H2,1-2H3,(H,21,26)
• InChIKey: MNMBGKSMWWRKHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.255459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48963585
• LogD (pH = 7.4): 0.48966533
• Log P: 0.48966572
• 摩尔折射率: 105.0414 cm^3
• 极化性: 40.73859 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.12
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6