3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1-phenylcyclopropyl)benzamide

• ChemBase编号: 358564
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C1(NC(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC1(CC1)c1ccccc1)C1CC1
• InChI: InChI=1S/C25H28N2O3/c28-23(26-25(13-14-25)20-6-2-1-3-7-20)19-5-4-8-22(17-19)30-21-11-15-27(16-12-21)24(29)18-9-10-18/h1-8,17-18,21H,9-16H2,(H,26,28)
• InChIKey: BYOOEWRTGRTIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1-phenylcyclopropyl)benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1-phenylcyclopropyl)benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(1-phenylcyclopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.026891
• 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: 44.546688 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: -5.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6