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

• ChemBase编号: 738244
• 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(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C)NCCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-17(25)24-15-12-21(13-16-24)27-20-9-7-19(8-10-20)22(26)23-14-11-18-5-3-2-4-6-18/h2-10,21H,11-16H2,1H3,(H,23,26)
• InChIKey: QDDUTBNFOQQFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059774
• 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: 40.481358 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: 1.82
• LOG S: -4.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6