3-ethyl-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 523765
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(C(=O)O)(CN(C(=O)CN(Cc2cnccc2)C)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)CN(Cc1cccnc1)C)C(=O)O
• InChI: InChI=1S/C17H25N3O3/c1-3-17(16(22)23)7-5-9-20(13-17)15(21)12-19(2)11-14-6-4-8-18-10-14/h4,6,8,10H,3,5,7,9,11-13H2,1-2H3,(H,22,23)
• InChIKey: WKFOLKHGYAOWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.02123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.421278
• LogD (pH = 7.4): -1.999997
• Log P: -1.4320138
• 摩尔折射率: 87.4739 cm^3
• 极化性: 34.056103 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.43
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6