4-{[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase编号: 669198
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1n[nH]c(c1)C)NCCc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-18-17-23(28-27-18)25(31)29-15-12-22(13-16-29)32-21-9-7-20(8-10-21)24(30)26-14-11-19-5-3-2-4-6-19/h2-10,17,22H,11-16H2,1H3,(H,26,30)(H,27,28)
• InChIKey: HVHRSDHFXIYJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-{[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• 别名: 4-({1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}oxy)-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9004886
• LogD (pH = 7.4): 2.9003632
• Log P: 2.9004958
• 摩尔折射率: 124.7218 cm^3
• 极化性: 46.603157 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.904665

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -7.2
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7