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

• ChemBase编号: 667976
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(c(n(nc1)CC)C)CN1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2cnn(c2C)CC)cc(c1)OC
• InChI: InChI=1S/C23H34N4O3/c1-5-27-17(2)19(14-24-27)16-26-10-6-7-18(15-26)8-9-23(28)25-20-11-21(29-3)13-22(12-20)30-4/h11-14,18H,5-10,15-16H2,1-4H3,(H,25,28)
• InChIKey: BMTZNCBUAYSUOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.086648524
• LogD (pH = 7.4): 1.661767
• Log P: 2.8020658
• 摩尔折射率: 132.0871 cm^3
• 极化性: 45.697533 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.84
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6