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

• ChemBase编号: 389649
• 分子式: C18H32N2O4
• 平均质量: 340.45768
• 单一同位素质量: 340.23620751
• SMILES: C1(C(=O)O)(CN(CC(=O)NC2CCCCCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CC(=O)NC1CCCCCC1)C(=O)O
• InChI: InChI=1S/C18H32N2O4/c1-24-12-10-18(17(22)23)9-6-11-20(14-18)13-16(21)19-15-7-4-2-3-5-8-15/h15H,2-14H2,1H3,(H,19,21)(H,22,23)
• InChIKey: NJFQQRIZBDLHOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.447362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95613533
• LogD (pH = 7.4): -0.9994764
• Log P: -0.9553303
• 摩尔折射率: 92.4166 cm^3
• 极化性: 36.388992 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7