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

• ChemBase编号: 502373
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)COC)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H26N4O4/c1-27-13-17-9-16(22-23-17)10-21-20(26)15-6-7-19(25)24(12-15)11-14-4-3-5-18(8-14)28-2/h3-5,8-9,15H,6-7,10-13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: DWFGOEZUSURHQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.774679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.356691
• LogD (pH = 7.4): 0.35671124
• Log P: 0.35672957
• 摩尔折射率: 104.8586 cm^3
• 极化性: 40.070972 Å^3
• 极化表面积: 96.55 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: 2
• Log P: 0.23
• LOG S: -2.76
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6