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

• ChemBase编号: 466639
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(C(=O)NCCc3ccccc3)cc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-2-30-19-22(18-28-30)26(32)29-16-13-24(14-17-29)33-23-10-8-21(9-11-23)25(31)27-15-12-20-6-4-3-5-7-20/h3-11,18-19,24H,2,12-17H2,1H3,(H,27,31)
• InChIKey: JTHHOXBJEMHIDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.795555
• LogD (pH = 7.4): 2.795568
• Log P: 2.7955682
• 摩尔折射率: 139.9087 cm^3
• 极化性: 48.436966 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -7.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7