3-(2-methoxyethyl)-1-{[(4-methylphenyl)methyl]carbamoyl}piperidine-3-carboxylic acid

• ChemBase编号: 760349
• 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)NCc2ccc(cc2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)NCc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-14-4-6-15(7-5-14)12-19-17(23)20-10-3-8-18(13-20,16(21)22)9-11-24-2/h4-7H,3,8-13H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: DLQABGZBOLNIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-{[(4-methylphenyl)methyl]carbamoyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-{[(4-methylphenyl)methyl]carbamoyl}piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-{[(4-methylbenzyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3367085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79087
• LogD (pH = 7.4): -0.95482904
• Log P: 1.9811378
• 摩尔折射率: 91.4963 cm^3
• 极化性: 35.19149 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.28
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6