N-(4-fluoro-3-methoxyphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide

• ChemBase编号: 716850
• 分子式: C16H24FN3O3
• 平均质量: 325.3784632
• 单一同位素质量: 325.18016986
• SMILES: C(=O)(N1CCN(CC1)CCCOC)Nc1cc(c(cc1)F)OC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)Nc1ccc(c(c1)OC)F
• InChI: InChI=1S/C16H24FN3O3/c1-22-11-3-6-19-7-9-20(10-8-19)16(21)18-13-4-5-14(17)15(12-13)23-2/h4-5,12H,3,6-11H2,1-2H3,(H,18,21)
• InChIKey: PSTCLSHFSCEPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methoxyphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-3-methoxyphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
• 别名: N-(4-fluoro-3-methoxyphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.282863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75326073
• LogD (pH = 7.4): 0.8539781
• Log P: 1.1698973
• 摩尔折射率: 88.0297 cm^3
• 极化性: 32.955082 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: 1.54
• LOG S: -2.89
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6