N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 831895
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C25H30N4O/c1-19(24-17-26-29(20(24)2)23-9-5-3-6-10-23)27-25(30)22-13-11-21(12-14-22)18-28-15-7-4-8-16-28/h3,5-6,9-14,17,19H,4,7-8,15-16,18H2,1-2H3,(H,27,30)
• InChIKey: WLMAPFSCQOMXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.902707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0919225
• LogD (pH = 7.4): 2.7091012
• Log P: 4.2657533
• 摩尔折射率: 123.2606 cm^3
• 极化性: 47.148914 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6