1-[(benzylcarbamoyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 736232
• 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(CC(=O)NCc2ccccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CC(=O)NCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-24-11-9-18(17(22)23)8-5-10-20(14-18)13-16(21)19-12-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,19,21)(H,22,23)
• InChIKey: ZRRVAWNMZODKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(benzylcarbamoyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(benzylcarbamoyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[2-(benzylamino)-2-oxoethyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.404433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4762142
• LogD (pH = 7.4): -1.520146
• Log P: -1.4756237
• 摩尔折射率: 91.414 cm^3
• 极化性: 35.648544 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.0
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8