N-(6-fluoropyridin-3-yl)-4-(2-phenylethyl)piperazine-1-carboxamide

• ChemBase编号: 616404
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: C(=O)(N1CCN(CC1)CCc1ccccc1)Nc1cnc(F)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccc1)Nc1ccc(nc1)F
• InChI: InChI=1S/C18H21FN4O/c19-17-7-6-16(14-20-17)21-18(24)23-12-10-22(11-13-23)9-8-15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,21,24)
• InChIKey: KLHGQODASFIXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoropyridin-3-yl)-4-(2-phenylethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(6-fluoropyridin-3-yl)-4-(2-phenylethyl)piperazine-1-carboxamide
• 别名: N-(6-fluoropyridin-3-yl)-4-(2-phenylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.235855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72284657
• LogD (pH = 7.4): 2.2579496
• Log P: 2.5039768
• 摩尔折射率: 93.883 cm^3
• 极化性: 34.629757 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4