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

• ChemBase编号: 744414
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(CN1CC(c2ccc(C(=O)O)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-17(2)15(19)11-18-9-3-4-14(10-18)12-5-7-13(8-6-12)16(20)21/h5-8,14H,3-4,9-11H2,1-2H3,(H,20,21)
• InChIKey: OQOUFSCPRAMLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(dimethylcarbamoyl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(dimethylcarbamoyl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[2-(dimethylamino)-2-oxoethyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8907912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3933796
• LogD (pH = 7.4): -1.4580708
• Log P: -1.3896111
• 摩尔折射率: 81.6531 cm^3
• 极化性: 31.159956 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.71
• LOG S: -2.78
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4