N-(4-methoxy-2-methylphenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide

• ChemBase编号: 647281
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N1C(CCCOC)CCCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C18H28N2O3/c1-14-13-16(23-3)9-10-17(14)19-18(21)20-11-5-4-7-15(20)8-6-12-22-2/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,19,21)
• InChIKey: PRKLANJZDOVIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-2-(3-methoxypropyl)piperidine-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-2-(3-methoxypropyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.229437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.120993
• LogD (pH = 7.4): 3.120993
• Log P: 3.120993
• 摩尔折射率: 93.2612 cm^3
• 极化性: 35.321934 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.73
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6