N-ethyl-3-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 469697
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H30N4O3/c1-5-25(15-16-13-22-24(3)14-16)21(26)17-6-7-19(20(12-17)27-4)28-18-8-10-23(2)11-9-18/h6-7,12-14,18H,5,8-11,15H2,1-4H3
• InChIKey: KXMIQUZYMHERTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: N-ethyl-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3378292
• LogD (pH = 7.4): 0.4218911
• Log P: 1.491843
• 摩尔折射率: 121.5719 cm^3
• 极化性: 41.891964 Å^3
• 极化表面积: 59.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.46
• 极化表面积: 59.83 Å^2