3-(2-methoxyethyl)-1-{[(2-phenylethyl)carbamoyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 771069
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(C(=O)O)(CN(CC(=O)NCCc2ccccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CC(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-25-13-10-19(18(23)24)9-5-12-21(15-19)14-17(22)20-11-8-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3,(H,20,22)(H,23,24)
• InChIKey: USJRAGBRNIJSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-{[(2-phenylethyl)carbamoyl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-{[(2-phenylethyl)carbamoyl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-{2-oxo-2-[(2-phenylethyl)amino]ethyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5274634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1856176
• LogD (pH = 7.4): -1.2249871
• Log P: -1.184266
• 摩尔折射率: 96.169 cm^3
• 极化性: 37.48794 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9