1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 794084
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1)c1occc1
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F)c1ccco1
• InChI: InChI=1S/C21H24FN3O3/c22-17-6-1-2-7-18(17)24-12-10-23(11-13-24)16-5-3-9-25(15-16)21(27)20(26)19-8-4-14-28-19/h1-2,4,6-8,14,16H,3,5,9-13,15H2
• InChIKey: NQGIBUTZGQSABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-{3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7463964
• LogD (pH = 7.4): 2.5274014
• Log P: 2.5562944
• 摩尔折射率: 104.2575 cm^3
• 极化性: 39.220665 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.99
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4