N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 753879
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)COC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H28N4O4/c1-28-14-18-11-17(23-24-18)12-22-21(27)16-5-8-20(26)25(13-16)10-9-15-3-6-19(29-2)7-4-15/h3-4,6-7,11,16H,5,8-10,12-14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: QWGZNUHJFRGLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.776076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6453522
• LogD (pH = 7.4): 0.6453725
• Log P: 0.64539075
• 摩尔折射率: 109.6136 cm^3
• 极化性: 41.908 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -3.14
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7