2,3-dimethoxy-N-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 795194
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(C(=O)NCC2CN(Cc3n[nH]c(c3)CC(C)C)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C23H34N4O3/c1-16(2)11-18-12-19(26-25-18)15-27-10-6-7-17(14-27)13-24-23(28)20-8-5-9-21(29-3)22(20)30-4/h5,8-9,12,16-17H,6-7,10-11,13-15H2,1-4H3,(H,24,28)(H,25,26)
• InChIKey: JJNGVANVENLHMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0115619
• LogD (pH = 7.4): 2.5641758
• Log P: 2.8249838
• 摩尔折射率: 119.7309 cm^3
• 极化性: 45.576454 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6