N-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 394262
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)CCC(C(=O)NC(c2ccc(cc2)OC)(C)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)(C)C
• InChI: InChI=1S/C23H33N3O4/c1-23(2,18-8-10-19(30-3)11-9-18)24-22(29)17-7-12-21(28)26(16-17)15-5-14-25-13-4-6-20(25)27/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,29)
• InChIKey: AIMLKEIQABINJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-1-methylethyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.995204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68047565
• LogD (pH = 7.4): 0.6804759
• Log P: 0.68047595
• 摩尔折射率: 114.7442 cm^3
• 极化性: 44.491947 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.52
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7