N-(5-fluoro-2-methoxyphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 605054
• 分子式: C15H22FN3O3
• 平均质量: 311.3518832
• 单一同位素质量: 311.1645198
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1cc(ccc1OC)F
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1cc(F)ccc1OC
• InChI: InChI=1S/C15H22FN3O3/c1-21-10-9-18-5-7-19(8-6-18)15(20)17-13-11-12(16)3-4-14(13)22-2/h3-4,11H,5-10H2,1-2H3,(H,17,20)
• InChIKey: OPUHANRNWDVVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methoxyphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methoxyphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide
• 别名: N-(5-fluoro-2-methoxyphenyl)-4-(2-methoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.576742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2570918
• LogD (pH = 7.4): 1.0018592
• Log P: 1.1099375
• 摩尔折射率: 83.1643 cm^3
• 极化性: 31.126453 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.24
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5