2-(3-acetylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 389298
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(c2cc(C(=O)C)ccc2)C(=O)O)CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(=O)C)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-15(24)17-5-2-6-18(12-17)19(20(25)26)23-10-8-22(9-11-23)14-16-4-3-7-21-13-16/h2-7,12-13,19H,8-11,14H2,1H3,(H,25,26)
• InChIKey: KJLJPWFDNPAWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (3-acetylphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (3-acetylphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.952157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1745228
• LogD (pH = 7.4): -1.4032118
• Log P: -1.1788973
• 摩尔折射率: 99.3392 cm^3
• 极化性: 38.47516 Å^3
• 极化表面积: 73.74 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.06
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6