4-({[1-(dimethylcarbamoyl)piperidin-3-yl]formamido}methyl)benzoic acid

• ChemBase编号: 473533
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C(=O)(N1CC(C(=O)NCc2ccc(C(=O)O)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-19(2)17(24)20-9-3-4-14(11-20)15(21)18-10-12-5-7-13(8-6-12)16(22)23/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,21)(H,22,23)
• InChIKey: HXWMZBCQRYUWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(dimethylcarbamoyl)piperidin-3-yl]formamido}methyl)benzoic acid
• IUPAC传统名: 4-({[1-(dimethylcarbamoyl)piperidin-3-yl]formamido}methyl)benzoic acid
• 别名: 4-{[({1-[(dimethylamino)carbonyl]-3-piperidinyl}carbonyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.065233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8882884
• LogD (pH = 7.4): -2.5617921
• Log P: 0.558678
• 摩尔折射率: 89.545 cm^3
• 极化性: 33.942726 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.42
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4