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

• ChemBase编号: 422497
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: C1(C(=O)O)(CN(CC(=O)NCc2c(F)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CC(=O)NCc1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H25FN2O4/c1-25-10-8-18(17(23)24)7-4-9-21(13-18)12-16(22)20-11-14-5-2-3-6-15(14)19/h2-3,5-6H,4,7-13H2,1H3,(H,20,22)(H,23,24)
• InChIKey: LFPUQEZRIOWODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2303753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.333315
• LogD (pH = 7.4): -1.3968323
• Log P: -1.333988
• 摩尔折射率: 91.6304 cm^3
• 极化性: 35.362988 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: 1.66
• LOG S: -3.19
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8