1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one

• ChemBase编号: 429001
• 分子式: C18H27FN4O
• 平均质量: 334.4315832
• 单一同位素质量: 334.21688972
• SMILES: N1(C(=O)CNC)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H27FN4O/c1-20-13-18(24)23-8-4-5-15(14-23)21-9-11-22(12-10-21)17-7-3-2-6-16(17)19/h2-3,6-7,15,20H,4-5,8-14H2,1H3
• InChIKey: GMEYPLRQIMKMLX-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-(methylamino)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.095839
• LogD (pH = 7.4): -0.25564316
• Log P: 1.2906651
• 摩尔折射率: 94.3889 cm^3
• 极化性: 36.030647 Å^3
• 极化表面积: 38.82 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: 1.53
• LOG S: -2.94
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4