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

• ChemBase编号: 366968
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(CC(C(=O)NCc2c3c(ccc2OC)cccc3)CCC1=O)C1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)C1CCC(=O)N(C1)C1CCCCCC1)cccc2
• InChI: InChI=1S/C25H32N2O3/c1-30-23-14-12-18-8-6-7-11-21(18)22(23)16-26-25(29)19-13-15-24(28)27(17-19)20-9-4-2-3-5-10-20/h6-8,11-12,14,19-20H,2-5,9-10,13,15-17H2,1H3,(H,26,29)
• InChIKey: HIOYPOLIGKTGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.651648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6841383
• LogD (pH = 7.4): 3.6841388
• Log P: 3.6841388
• 摩尔折射率: 117.7016 cm^3
• 极化性: 47.09626 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: 4.56
• LOG S: -4.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4