3-(2-methoxyethyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 345983
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2c(C)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-15-6-3-4-7-16(15)8-9-17(21)20-12-5-10-19(14-20,18(22)23)11-13-24-2/h3-4,6-7H,5,8-14H2,1-2H3,(H,22,23)
• InChIKey: MQJZCKWGUJHGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[3-(2-methylphenyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2917304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.413152
• LogD (pH = 7.4): -0.3235586
• Log P: 2.6454427
• 摩尔折射率: 92.6332 cm^3
• 极化性: 35.88333 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.62
• LOG S: -3.87
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7