N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 750359
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cn(nc1)C)CN(C(=O)c1ccc(cc1)C1CNCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-23-14-16(12-22-23)15-24(10-11-26-2)20(25)18-7-5-17(6-8-18)19-4-3-9-21-13-19/h5-8,12,14,19,21H,3-4,9-11,13,15H2,1-2H3
• InChIKey: PTLMMJDZISYIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6587727
• LogD (pH = 7.4): -0.9462639
• Log P: 1.5596145
• 摩尔折射率: 114.8333 cm^3
• 极化性: 39.303677 Å^3
• 极化表面积: 59.39 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: 0.52
• LOG S: -2.24
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7