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

• ChemBase编号: 322186
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(cn(nc1)CC)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C23H34N4O3/c1-4-27-17-19(13-25-27)16-26-11-5-6-18(15-26)7-10-23(28)24-14-20-8-9-21(29-2)12-22(20)30-3/h8-9,12-13,17-18H,4-7,10-11,14-16H2,1-3H3,(H,24,28)
• InChIKey: ASGZWHGHAYOLQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.266484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39861283
• LogD (pH = 7.4): 1.373709
• Log P: 2.3094091
• 摩尔折射率: 129.9916 cm^3
• 极化性: 45.784134 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.83
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7