N-(3,5-dimethoxyphenyl)-3-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 632551
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)n(ncc1)C
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2ccnn2C)cc(c1)OC
• InChI: InChI=1S/C21H28N4O4/c1-24-19(8-9-22-24)21(27)25-10-4-5-15(14-25)6-7-20(26)23-16-11-17(28-2)13-18(12-16)29-3/h8-9,11-13,15H,4-7,10,14H2,1-3H3,(H,23,26)
• InChIKey: FVFWFYMALTYOEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5222784
• LogD (pH = 7.4): 1.5222927
• Log P: 1.5222933
• 摩尔折射率: 122.3954 cm^3
• 极化性: 41.6068 Å^3
• 极化表面积: 85.69 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: 1.51
• LOG S: -5.09
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5