2-(1-propylpiperidin-4-yl)acetic acid hydrate

• ChemBase编号: 310254
• 分子式: C10H21NO3
• 平均质量: 203.27864
• 单一同位素质量: 203.15214354
• SMILES: N1(CCC(CC(=O)O)CC1)CCC.O
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)O.O
• InChI: InChI=1S/C10H19NO2.H2O/c1-2-5-11-6-3-9(4-7-11)8-10(12)13;/h9H,2-8H2,1H3,(H,12,13);1H2
• InChIKey: BRWWDCIVUJJUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)acetic acid hydrate
• IUPAC传统名: (1-propylpiperidin-4-yl)acetic acid hydrate
• 别名: (1-propyl-4-piperidinyl)acetic acid hydrate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4375448
• LogD (pH = 7.4): -1.3995953
• Log P: -1.3992381
• 摩尔折射率: 52.2177 cm^3
• 极化性: 20.459267 Å^3
• 极化表面积: 40.54 Å^2