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

• ChemBase编号: 688697
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1(ncc(c1)CN1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2cnn(c2)c2ccccc2)cc(c1)OC
• InChI: InChI=1S/C26H32N4O3/c1-32-24-13-22(14-25(15-24)33-2)28-26(31)11-10-20-7-6-12-29(17-20)18-21-16-27-30(19-21)23-8-4-3-5-9-23/h3-5,8-9,13-16,19-20H,6-7,10-12,17-18H2,1-2H3,(H,28,31)
• InChIKey: CQQMLWVTSALLKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1451695
• LogD (pH = 7.4): 2.913788
• Log P: 3.903655
• 摩尔折射率: 131.6471 cm^3
• 极化性: 50.604267 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: 4.31
• LOG S: -5.76
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7