1-({1-[3-(2-fluorophenyl)benzoyl]piperidin-4-yl}methyl)-4-methylpiperazine

• ChemBase编号: 635600
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: C(=O)(N1CCC(CN2CCN(CC2)C)CC1)c1cc(c2c(F)cccc2)ccc1
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)C(=O)c1cccc(c1)c1ccccc1F
• InChI: InChI=1S/C24H30FN3O/c1-26-13-15-27(16-14-26)18-19-9-11-28(12-10-19)24(29)21-6-4-5-20(17-21)22-7-2-3-8-23(22)25/h2-8,17,19H,9-16,18H2,1H3
• InChIKey: KVSNJPQTXHRGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[3-(2-fluorophenyl)benzoyl]piperidin-4-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({1-[3-(2-fluorophenyl)benzoyl]piperidin-4-yl}methyl)-4-methylpiperazine
• 别名: 1-({1-[(2'-fluorobiphenyl-3-yl)carbonyl]piperidin-4-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16019967
• LogD (pH = 7.4): 1.7215554
• Log P: 3.395692
• 摩尔折射率: 116.6016 cm^3
• 极化性: 45.6274 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4