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

• ChemBase编号: 343986
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(c2ccccc2)C)cc1)C1CC1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H28N2O3/c1-17(18-5-3-2-4-6-18)25-23(27)19-9-11-21(12-10-19)29-22-13-15-26(16-14-22)24(28)20-7-8-20/h2-6,9-12,17,20,22H,7-8,13-16H2,1H3,(H,25,27)
• InChIKey: YHGBMLCGNXHROX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0644352
• LogD (pH = 7.4): 3.0644357
• Log P: 3.0644357
• 摩尔折射率: 112.6492 cm^3
• 极化性: 43.43354 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: 2.35
• LOG S: -5.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6