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

• ChemBase编号: 849188
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: C1(C(=O)O)(CN(C(=O)NCc2ccc(F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)NCc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C17H23FN2O4/c1-24-10-8-17(15(21)22)7-2-9-20(12-17)16(23)19-11-13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,23)(H,21,22)
• InChIKey: ZDLKCNBWROPLOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.159927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25373447
• LogD (pH = 7.4): -1.4499015
• Log P: 1.6104183
• 摩尔折射率: 86.6715 cm^3
• 极化性: 33.164204 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: 1.51
• LOG S: -2.96
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6