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

• ChemBase编号: 532805
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)CCC(C(=O)NCc2c3c(ccc2OC)cccc3)C1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)cccc2
• InChI: InChI=1S/C25H31N3O4/c1-32-22-11-9-18-6-2-3-7-20(18)21(22)16-26-25(31)19-10-12-24(30)28(17-19)15-5-14-27-13-4-8-23(27)29/h2-3,6-7,9,11,19H,4-5,8,10,12-17H2,1H3,(H,26,31)
• InChIKey: CVDVNXQXKIHSMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.360467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9728008
• LogD (pH = 7.4): 0.972801
• Log P: 0.972801
• 摩尔折射率: 122.1374 cm^3
• 极化性: 48.29097 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: 1.85
• LOG S: -2.72
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7