N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

• ChemBase编号: 622584
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(n(nc1)C)C)CN1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H30N4O3/c1-15-17(12-23-24(15)2)14-25-10-6-7-16(13-25)11-22-21(26)18-8-5-9-19(27-3)20(18)28-4/h5,8-9,12,16H,6-7,10-11,13-14H2,1-4H3,(H,22,26)
• InChIKey: SJIBGQVGGSNEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• IUPAC传统名: N-({1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• 别名: N-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.821181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.161512
• LogD (pH = 7.4): 0.6055161
• Log P: 1.6130778
• 摩尔折射率: 121.7955 cm^3
• 极化性: 41.81747 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.91
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5