3-(cyclopropylmethyl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 363969
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C1(CN(c2nc(cnc2C)C)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)(CC1CC1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O2/c1-11-9-17-12(2)14(18-11)19-7-3-6-16(10-19,15(20)21)8-13-4-5-13/h9,13H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: GMEZLUGMFIRTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.177068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6475339
• LogD (pH = 7.4): -1.056798
• Log P: 1.8190999
• 摩尔折射率: 80.3466 cm^3
• 极化性: 30.691124 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.17
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4