2-(2-chloro-5-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 755566
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: c1(C(N2CCN(C3CCN(CC3)C)CC2)C(=O)O)c(ccc(c1)C)Cl
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(c1cc(C)ccc1Cl)C(=O)O
• InChI: InChI=1S/C19H28ClN3O2/c1-14-3-4-17(20)16(13-14)18(19(24)25)23-11-9-22(10-12-23)15-5-7-21(2)8-6-15/h3-4,13,15,18H,5-12H2,1-2H3,(H,24,25)
• InChIKey: NTPMSESWTSMIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-5-methylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2-chloro-5-methylphenyl)[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
• 别名: (2-chloro-5-methylphenyl)[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9799144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2675622
• LogD (pH = 7.4): -0.20044982
• Log P: -0.1719166
• 摩尔折射率: 101.7778 cm^3
• 极化性: 39.686214 Å^3
• 极化表面积: 47.02 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.29
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4