4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1-phenylcyclopropyl)benzamide

• ChemBase编号: 500285
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C1(NC(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C25H28N2O3/c28-23(26-25(14-15-25)20-4-2-1-3-5-20)18-8-10-21(11-9-18)30-22-12-16-27(17-13-22)24(29)19-6-7-19/h1-5,8-11,19,22H,6-7,12-17H2,(H,26,28)
• InChIKey: WJZTXVYZDGCWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1-phenylcyclopropyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1-phenylcyclopropyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(1-phenylcyclopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.0559225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0371935
• LogD (pH = 7.4): 3.037194
• Log P: 3.037194
• 摩尔折射率: 115.3312 cm^3
• 极化性: 44.546074 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6