N-[4-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 673941
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O/c1-16(29)26-21-10-4-17(5-11-21)14-28-12-2-3-19(15-28)23-22(13-25-27-23)18-6-8-20(24)9-7-18/h4-11,13,19H,2-3,12,14-15H2,1H3,(H,25,27)(H,26,29)
• InChIKey: WZGGIBXBPNKAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.07333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52398854
• LogD (pH = 7.4): 1.9263307
• Log P: 3.8626003
• 摩尔折射率: 119.7334 cm^3
• 极化性: 46.194653 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.96
• LOG S: -6.02
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5