N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 642138
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-23(14-18-12-19(15-26-2)22-21-18)20(25)17-8-6-16(7-9-17)13-24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: RYVNLLKLXXIUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.776564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.203026
• LogD (pH = 7.4): 0.4155742
• Log P: 1.968908
• 摩尔折射率: 104.8369 cm^3
• 极化性: 39.455257 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7