1-[(3-methylpyrazin-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 621436
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C1(C(=O)O)(CN(Cc2nccnc2C)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1nccnc1C)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-3-5-15(14(19)20)6-4-9-18(11-15)10-13-12(2)16-7-8-17-13/h7-8H,3-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: NGPCGHAWVQASHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyrazin-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-methylpyrazin-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(3-methyl-2-pyrazinyl)methyl]-3-propyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2225251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3589419
• LogD (pH = 7.4): -1.4018389
• Log P: -1.3589648
• 摩尔折射率: 76.2871 cm^3
• 极化性: 30.027674 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 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: -4.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5