1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 848171
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c([nH]nc1C)C)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C15H23N3O2/c1-4-6-15(14(19)20)7-5-8-18(10-15)9-13-11(2)16-17-12(13)3/h4H,1,5-10H2,2-3H3,(H,16,17)(H,19,20)
• InChIKey: VPJSAPZDPIMPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5945942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8148206
• LogD (pH = 7.4): -0.81237376
• Log P: -0.8111862
• 摩尔折射率: 80.0043 cm^3
• 极化性: 30.143547 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -5.11
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5