N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-methylpiperidine-2-carboxamide

• ChemBase编号: 369537
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(C(=O)NCCc2c3c(ccc2OC)cccc3)CCCC1)C
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)C1CCCCN1C)cccc2
• InChI: InChI=1S/C20H26N2O2/c1-22-14-6-5-9-18(22)20(23)21-13-12-17-16-8-4-3-7-15(16)10-11-19(17)24-2/h3-4,7-8,10-11,18H,5-6,9,12-14H2,1-2H3,(H,21,23)
• InChIKey: DIDUGCSOLHNYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-[2-(2-methoxynaphthalen-1-yl)ethyl]-1-methylpiperidine-2-carboxamide
• 别名: N-[2-(2-methoxy-1-naphthyl)ethyl]-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.692874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69502383
• LogD (pH = 7.4): 2.430435
• Log P: 2.9921484
• 摩尔折射率: 96.9599 cm^3
• 极化性: 38.96632 Å^3
• 极化表面积: 41.57 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: 2.94
• LOG S: -4.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5