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

• ChemBase编号: 623556
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(CC(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c([nH]nc1C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)Cc1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3/c1-12(2)6-8-18(17(23)24)7-5-9-21(11-18)16(22)10-15-13(3)19-20-14(15)4/h6H,5,7-11H2,1-4H3,(H,19,20)(H,23,24)
• InChIKey: VMHKWIXWHOHFIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.437006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72543913
• LogD (pH = 7.4): -1.0218328
• Log P: 1.6299732
• 摩尔折射率: 94.3403 cm^3
• 极化性: 35.368378 Å^3
• 极化表面积: 86.29 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: 2.84
• LOG S: -4.06
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5