3-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)propanoic acid

• ChemBase编号: 436816
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C15H19NO3/c1-15(12-5-3-2-4-6-12)9-7-13(17)16(11-15)10-8-14(18)19/h2-6H,7-11H2,1H3,(H,18,19)
• InChIKey: AQNRFGOTPRCNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)propanoic acid
• IUPAC传统名: 3-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)propanoic acid
• 别名: 3-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.523213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66128117
• LogD (pH = 7.4): -1.109708
• Log P: 1.6804091
• 摩尔折射率: 71.5043 cm^3
• 极化性: 27.898003 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.0
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4