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

• ChemBase编号: 753336
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)C2CCC2)CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CCC1)NCCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c28-24(26-16-13-19-5-2-1-3-6-19)20-9-11-22(12-10-20)30-23-14-17-27(18-15-23)25(29)21-7-4-8-21/h1-3,5-6,9-12,21,23H,4,7-8,13-18H2,(H,26,28)
• InChIKey: RUCRSIKHPOMCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclobutanecarbonylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-[(1-cyclobutanecarbonylpiperidin-4-yl)oxy]-N-(2-phenylethyl)benzamide
• 别名: 4-{[1-(cyclobutylcarbonyl)-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): 3.38109
• LogD (pH = 7.4): 3.3810906
• Log P: 3.3810906
• 摩尔折射率: 117.5864 cm^3
• 极化性: 45.27803 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: 2.73
• LOG S: -6.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7