methyl 4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 698791
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)CCC(=O)OC)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O3/c1-27-20(26)9-8-19(25)24-10-2-3-18(15-24)23-13-11-22(12-14-23)17-6-4-16(21)5-7-17/h4-7,18H,2-3,8-15H2,1H3
• InChIKey: DAGKPCLFKTXHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34289503
• LogD (pH = 7.4): 1.3347247
• Log P: 1.7529714
• 摩尔折射率: 101.917 cm^3
• 极化性: 38.988724 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5