N-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 464439
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: n1(nc(c(c1)CN1CC(CNC(=O)C)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C26H32N4O/c1-19-11-12-20(2)25(14-19)30-18-24(26(28-30)23-9-5-4-6-10-23)17-29-13-7-8-22(16-29)15-27-21(3)31/h4-6,9-12,14,18,22H,7-8,13,15-17H2,1-3H3,(H,27,31)
• InChIKey: ASXKDBYHSUTCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.43
• 极化表面积: 50.16 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.844255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4497663
• LogD (pH = 7.4): 3.0903778
• Log P: 4.5925612
• 摩尔折射率: 127.3538 cm^3
• 极化性: 50.548573 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6