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

• ChemBase编号: 786887
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(CN1CC(c2ccc(C(=O)O)cc2)CCC1)N(CC)C
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-3-18(2)16(20)12-19-10-4-5-15(11-19)13-6-8-14(9-7-13)17(21)22/h6-9,15H,3-5,10-12H2,1-2H3,(H,21,22)
• InChIKey: RXODHQYMEKGWIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8997629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0377747
• LogD (pH = 7.4): -1.1000154
• Log P: -1.0338072
• 摩尔折射率: 86.4017 cm^3
• 极化性: 32.99842 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: 2.24
• LOG S: -3.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5