N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 829039
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1CN(C(=O)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O3/c1-13-18(14(2)23-22-13)10-21-20(26)16-7-8-19(25)24(12-16)11-15-5-4-6-17(9-15)27-3/h4-6,9,16H,7-8,10-12H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: CYRANQOHJUVSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.772999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8075837
• LogD (pH = 7.4): 0.8103756
• Log P: 0.81041133
• 摩尔折射率: 103.6774 cm^3
• 极化性: 39.20371 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -3.14
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5