2-(3-acetylphenyl)-2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 379379
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(c2cc(C(=O)C)ccc2)C(=O)O)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(=O)C)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O3/c1-15(25)17-5-3-6-18(13-17)20(21(26)27)24-10-8-23(9-11-24)14-16-4-2-7-19(22)12-16/h2-7,12-13,20H,8-11,14H2,1H3,(H,26,27)
• InChIKey: IBVPSXAMPRJRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetylphenyl)-2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (3-acetylphenyl)({4-[(3-fluorophenyl)methyl]piperazin-1-yl})acetic acid
• 别名: (3-acetylphenyl)[4-(3-fluorobenzyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: -0.16013268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19055162
• LogD (pH = 7.4): -0.031490557
• Log P: 0.19209358
• 摩尔折射率: 101.7125 cm^3
• 极化性: 39.03628 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.8
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6