2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide

• ChemBase编号: 639547
• 分子式: C18H27FN4O
• 平均质量: 334.4315832
• 单一同位素质量: 334.21688972
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(CC(=O)NC)CCC2)CC1
• Canonical SMILES: CNC(=O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H27FN4O/c1-20-18(24)14-21-8-4-5-15(13-21)22-9-11-23(12-10-22)17-7-3-2-6-16(17)19/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,20,24)
• InChIKey: QPAAWZDRGUHDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• 别名: 2-{3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.858101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9962397
• LogD (pH = 7.4): 0.78067935
• Log P: 1.450037
• 摩尔折射率: 94.7869 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: 1.78
• LOG S: -3.16
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4