N-ethyl-2-{4-[6-(3-fluorophenyl)pyridine-3-carbonyl]piperazin-1-yl}acetamide

• ChemBase编号: 733252
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)c1cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O2/c1-2-22-19(26)14-24-8-10-25(11-9-24)20(27)16-6-7-18(23-13-16)15-4-3-5-17(21)12-15/h3-7,12-13H,2,8-11,14H2,1H3,(H,22,26)
• InChIKey: ZRNHIJIVJHIPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[6-(3-fluorophenyl)pyridine-3-carbonyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[6-(3-fluorophenyl)pyridine-3-carbonyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-(4-{[6-(3-fluorophenyl)-3-pyridinyl]carbonyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.0915165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0733328
• LogD (pH = 7.4): 1.3236544
• Log P: 1.3279878
• 摩尔折射率: 101.3557 cm^3
• 极化性: 39.60503 Å^3
• 极化表面积: 65.54 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: 1.25
• LOG S: -2.97
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5