4-(dimethylamino)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 317455
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: N1(C(=O)CCCN(C)C)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CN(CCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H33FN4O/c1-23(2)11-4-6-21(27)26-12-3-5-20(17-26)25-15-13-24(14-16-25)19-9-7-18(22)8-10-19/h7-10,20H,3-6,11-17H2,1-2H3
• InChIKey: PWNCQQGVBNRMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(dimethylamino)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• 别名: (4-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-4-oxobutyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3097103
• LogD (pH = 7.4): -0.4465725
• Log P: 2.199387
• 摩尔折射率: 109.138 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: 2.33
• LOG S: -1.7
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5