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

• ChemBase编号: 643102
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(n(nc1)C)C)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H32N4O3/c1-16-18(14-23-25(16)2)15-26-11-9-17(10-12-26)5-8-22(27)24-20-7-6-19(28-3)13-21(20)29-4/h6-7,13-14,17H,5,8-12,15H2,1-4H3,(H,24,27)
• InChIKey: RTNCNTAEWYCYBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7197577
• LogD (pH = 7.4): 0.9557762
• Log P: 2.367304
• 摩尔折射率: 127.4155 cm^3
• 极化性: 43.8581 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.94
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6