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

• ChemBase编号: 711157
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N1(C(=O)C2CCCC2)CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCC1)NCCc1ccccc1
• InChI: InChI=1S/C26H32N2O3/c29-25(27-17-14-20-6-2-1-3-7-20)21-10-12-23(13-11-21)31-24-15-18-28(19-16-24)26(30)22-8-4-5-9-22/h1-3,6-7,10-13,22,24H,4-5,8-9,14-19H2,(H,27,29)
• InChIKey: VUXDYUSHJPCJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide
• 别名: 4-{[1-(cyclopentylcarbonyl)-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): 3.8256583
• LogD (pH = 7.4): 3.8256593
• Log P: 3.8256593
• 摩尔折射率: 122.1874 cm^3
• 极化性: 47.12034 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7