3-(3-methoxypropyl)-N-(2-methylnaphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 614424
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(Nc1c2c(ccc1C)cccc2)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Nc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C21H28N2O2/c1-16-11-12-18-9-3-4-10-19(18)20(16)22-21(24)23-13-5-7-17(15-23)8-6-14-25-2/h3-4,9-12,17H,5-8,13-15H2,1-2H3,(H,22,24)
• InChIKey: ZNJYRUPLASNDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-N-(2-methylnaphthalen-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3-methoxypropyl)-N-(2-methylnaphthalen-1-yl)piperidine-1-carboxamide
• 别名: 3-(3-methoxypropyl)-N-(2-methyl-1-naphthyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.851007
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.138585
• LogD (pH = 7.4): 4.1385837
• Log P: 4.138585
• 摩尔折射率: 103.378 cm^3
• 极化性: 40.33672 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: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5