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

• ChemBase编号: 713412
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: N1(C(=O)CN(CC)CC)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)CC
• InChI: InChI=1S/C21H33FN4O/c1-3-23(4-2)17-21(27)26-11-5-6-20(16-26)25-14-12-24(13-15-25)19-9-7-18(22)8-10-19/h7-10,20H,3-6,11-17H2,1-2H3
• InChIKey: ZMBNTWKEGCIGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: N,N-diethyl-2-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.928717
• LogD (pH = 7.4): 1.3557605
• Log P: 2.387329
• 摩尔折射率: 109.1808 cm^3
• 极化性: 41.54728 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -1.56
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3