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

• ChemBase编号: 760420
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(C(=O)O)(CN(C(=O)NCCc2ccccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)NCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-24-13-10-18(16(21)22)9-5-12-20(14-18)17(23)19-11-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,19,23)(H,21,22)
• InChIKey: LHKJLLQQLXMYMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3159018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5467002
• LogD (pH = 7.4): -1.1949835
• Log P: 1.7563776
• 摩尔折射率: 91.2101 cm^3
• 极化性: 35.268826 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.52
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7