1-{4-[4-(3-fluoropyridin-4-yl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 721755
• 分子式: C16H23FN4O
• 平均质量: 306.3784232
• 单一同位素质量: 306.1855896
• SMILES: N1(C(=O)C)CCC(N2CCN(c3c(F)cncc3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C16H23FN4O/c1-13(22)19-6-3-14(4-7-19)20-8-10-21(11-9-20)16-2-5-18-12-15(16)17/h2,5,12,14H,3-4,6-11H2,1H3
• InChIKey: DIKRBYSZTOOGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluoropyridin-4-yl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluoropyridin-4-yl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-acetylpiperidin-4-yl)-4-(3-fluoropyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2067728
• LogD (pH = 7.4): -0.2582732
• Log P: 0.10713923
• 摩尔折射率: 84.3185 cm^3
• 极化性: 31.7838 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.43
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2