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

• ChemBase编号: 862633
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(N1CCN(CC1)CCCOC)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C17H27N3O3/c1-14-13-15(23-3)5-6-16(14)18-17(21)20-10-8-19(9-11-20)7-4-12-22-2/h5-6,13H,4,7-12H2,1-3H3,(H,18,21)
• InChIKey: UEXWCVBYUVEESC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.239633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40664926
• LogD (pH = 7.4): 1.2115678
• Log P: 1.5406168
• 摩尔折射率: 92.8545 cm^3
• 极化性: 35.01084 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.68
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6