3-[(1-acetylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide

• ChemBase编号: 423538
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-17(25)24-14-11-20(12-15-24)27-21-9-5-8-19(16-21)22(26)23-13-10-18-6-3-2-4-7-18/h2-9,16,20H,10-15H2,1H3,(H,23,26)
• InChIKey: FMNIGNVHVVNNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide
• 别名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.597241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1567254
• LogD (pH = 7.4): 2.1567256
• Log P: 2.1567256
• 摩尔折射率: 105.5862 cm^3
• 极化性: 40.48197 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: 2.29
• LOG S: -3.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6