1-(2-fluorophenyl)-4-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 490774
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C25H32FN3O2/c1-19(2)31-22-11-9-20(10-12-22)25(30)29-13-5-6-21(18-29)27-14-16-28(17-15-27)24-8-4-3-7-23(24)26/h3-4,7-12,19,21H,5-6,13-18H2,1-2H3
• InChIKey: HSSTWPAWTADXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[1-(4-isopropoxybenzoyl)piperidin-3-yl]piperazine
• 别名: 1-(2-fluorophenyl)-4-[1-(4-isopropoxybenzoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6839304
• LogD (pH = 7.4): 4.088249
• Log P: 4.252101
• 摩尔折射率: 122.5557 cm^3
• 极化性: 46.390438 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4