1-(3-fluoro-2-methoxybenzoyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 633737
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H23FN2O2/c1-15-5-3-6-16(13-15)14-22-9-11-23(12-10-22)20(24)17-7-4-8-18(21)19(17)25-2/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: IKARVMRHRIOYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-2-methoxybenzoyl)-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(3-fluoro-2-methoxybenzoyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-(3-fluoro-2-methoxybenzoyl)-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9621491
• LogD (pH = 7.4): 3.2303965
• Log P: 3.341283
• 摩尔折射率: 97.3133 cm^3
• 极化性: 36.695053 Å^3
• 极化表面积: 32.78 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: 3.76
• LOG S: -4.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4