6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 655148
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccccc3)CCCC2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O3/c29-22-10-6-15-27(22)16-7-17-28-18-20(11-12-23(28)30)24(31)26-19-25(13-4-5-14-25)21-8-2-1-3-9-21/h1-3,8-9,20H,4-7,10-19H2,(H,26,31)
• InChIKey: DJJSPIIZYJGPGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.657444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5980415
• LogD (pH = 7.4): 1.5980419
• Log P: 1.5980419
• 摩尔折射率: 120.2485 cm^3
• 极化性: 46.758533 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.91
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8