2-(4-acetylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 376563
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(C(=O)O)c2ccc(C(=O)C)cc2)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(c1ccc(cc1)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-15(24)16-3-5-17(6-4-16)19(20(25)26)23-13-11-22(12-14-23)18-7-9-21(2)10-8-18/h3-6,18-19H,7-14H2,1-2H3,(H,25,26)
• InChIKey: QERQHWNZRINOFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.249069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7777998
• LogD (pH = 7.4): -2.1072876
• Log P: -1.8564092
• 摩尔折射率: 102.3346 cm^3
• 极化性: 39.78847 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.87
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5