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

• ChemBase编号: 489618
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C24H30FN3O2/c1-30-23-10-3-2-9-22(23)27-14-12-26(13-15-27)21-8-5-11-28(18-21)24(29)17-19-6-4-7-20(25)16-19/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3
• InChIKey: MUZAEIQRTCDZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(3-fluorophenyl)acetyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.5234417
• LogD (pH = 7.4): 3.1363208
• Log P: 3.458883
• 摩尔折射率: 117.4397 cm^3
• 极化性: 44.765694 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
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 4.4
• LOG S: -3.87
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3