3-(2-methoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 669890
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C26H32N4O2/c1-29(21-13-9-17-30(19-21)16-8-12-20-10-4-3-5-11-20)26(31)24-18-23(27-28-24)22-14-6-7-15-25(22)32-2/h3-7,10-11,14-15,18,21H,8-9,12-13,16-17,19H2,1-2H3,(H,27,28)
• InChIKey: GCZVFIPZEJTYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-methoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-methoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.319573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3367277
• LogD (pH = 7.4): 3.0498352
• Log P: 3.9083023
• 摩尔折射率: 128.921 cm^3
• 极化性: 50.36561 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7