4-(1-{2-[methyl(propan-2-yl)amino]acetyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 555140
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CN(C(C)C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-13(2)19(3)12-17(21)20-10-4-5-16(11-20)14-6-8-15(9-7-14)18(22)23/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,22,23)
• InChIKey: SWQIAQQSBIBFCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[methyl(propan-2-yl)amino]acetyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{2-[isopropyl(methyl)amino]acetyl}piperidin-3-yl)benzoic acid
• 别名: 4-[1-(N-isopropyl-N-methylglycyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63348156
• LogD (pH = 7.4): -0.690585
• Log P: -0.6266925
• 摩尔折射率: 90.8205 cm^3
• 极化性: 34.913525 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.94
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5