3-(3-methoxypropyl)-1-{2-[methyl(phenyl)amino]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 498492
• 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(C(=O)CN(c2ccccc2)C)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)CN(c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-20(16-8-4-3-5-9-16)14-17(22)21-12-6-10-19(15-21,18(23)24)11-7-13-25-2/h3-5,8-9H,6-7,10-15H2,1-2H3,(H,23,24)
• InChIKey: QOYIZNLMRNDXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-{2-[methyl(phenyl)amino]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-{2-[methyl(phenyl)amino]acetyl}piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-(N-methyl-N-phenylglycyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.435937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98176533
• LogD (pH = 7.4): -0.7797515
• Log P: 2.0803
• 摩尔折射率: 96.7976 cm^3
• 极化性: 37.11006 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8