methyl 4-oxo-4-(4-{4-[(2-phenylethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate

• ChemBase编号: 514915
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: N1(C(=O)CCC(=O)OC)CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H30N2O5/c1-31-24(29)12-11-23(28)27-17-14-22(15-18-27)32-21-9-7-20(8-10-21)25(30)26-16-13-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3,(H,26,30)
• InChIKey: NRZFFJZGIRQVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-(4-{4-[(2-phenylethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate
• IUPAC传统名: methyl 4-oxo-4-(4-{4-[(2-phenylethyl)carbamoyl]phenoxy}piperidin-1-yl)butanoate
• 别名: methyl 4-oxo-4-[4-(4-{[(2-phenylethyl)amino]carbonyl}phenoxy)-1-piperidinyl]butanoate

理论计算性质

JChem

• Acid pKa: 15.059774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1274822
• LogD (pH = 7.4): 2.1274824
• Log P: 2.1274824
• 摩尔折射率: 121.2486 cm^3
• 极化性: 46.784763 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.91
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9