1-cyclopropyl-N-[(2-methoxynaphthalen-1-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 664494
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(CC(C(=O)NCc2c3c(ccc2OC)cccc3)CCC1=O)C1CC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)C1CCC(=O)N(C1)C1CC1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-26-19-10-6-14-4-2-3-5-17(14)18(19)12-22-21(25)15-7-11-20(24)23(13-15)16-8-9-16/h2-6,10,15-16H,7-9,11-13H2,1H3,(H,22,25)
• InChIKey: DZVWFXDNICUHPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.507068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9058639
• LogD (pH = 7.4): 1.905864
• Log P: 1.905864
• 摩尔折射率: 99.2976 cm^3
• 极化性: 39.719982 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4