3-(3-methoxypropyl)-1-[(2-phenylethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 603186
• 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)NCCc2ccccc2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-25-14-6-11-19(17(22)23)10-5-13-21(15-19)18(24)20-12-9-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3,(H,20,24)(H,22,23)
• InChIKey: AUEAYMDHECCKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3694057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.041063
• LogD (pH = 7.4): -0.7104527
• Log P: 2.2009463
• 摩尔折射率: 95.8111 cm^3
• 极化性: 37.104897 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.43
• LOG S: -3.82
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8