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

• ChemBase编号: 504846
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N1CC(CCC1)CCCOC)Nc1cc(c(cc1)C)OC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Nc1ccc(c(c1)OC)C
• InChI: InChI=1S/C18H28N2O3/c1-14-8-9-16(12-17(14)23-3)19-18(21)20-10-4-6-15(13-20)7-5-11-22-2/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,19,21)
• InChIKey: JHOPKHRZNMZJDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.39248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.991437
• LogD (pH = 7.4): 2.9914367
• Log P: 2.9914372
• 摩尔折射率: 93.391 cm^3
• 极化性: 35.32262 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: 2.97
• LOG S: -4.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6