3-[(1-ethylpiperidin-4-yl)(methyl)carbamoyl]propanoic acid

• ChemBase编号: 285293
• 分子式: C12H22N2O3
• 平均质量: 242.31468
• 单一同位素质量: 242.16304257
• SMILES: C(=O)(N(C1CCN(CC1)CC)C)CCC(=O)O
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)CCC(=O)O)C
• InChI: InChI=1S/C12H22N2O3/c1-3-14-8-6-10(7-9-14)13(2)11(15)4-5-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
• InChIKey: PZXGPUHHMFWQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethylpiperidin-4-yl)(methyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(1-ethylpiperidin-4-yl)(methyl)carbamoyl]propanoic acid
• 别名: 3-[(1-ethylpiperidin-4-yl)(methyl)carbamoyl]propanoic acid

登记号

• MDL号: MFCD12438256
• PubChem SID: 180670824
• PubChem CID: 43578327

理论计算性质

• Acid pKa: 4.166632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1166327
• LogD (pH = 7.4): -3.1140575
• Log P: -3.105937
• 摩尔折射率: 65.3523 cm^3
• 极化性: 25.381256 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

分子性质

理化性质

• 疏水性(logP): -2.265

产品相关信息

• 纯度: 95%