3-(3-methylbut-2-en-1-yl)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 732714
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(C(=O)O)(CN(Cc2cn(nc2)CC=C)CCC1)CC=C(C)C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C18H27N3O2/c1-4-9-21-13-16(11-19-21)12-20-10-5-7-18(14-20,17(22)23)8-6-15(2)3/h4,6,11,13H,1,5,7-10,12,14H2,2-3H3,(H,22,23)
• InChIKey: ZLLKRHLLEAXGLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.489501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34194142
• LogD (pH = 7.4): 0.3375017
• Log P: 0.3441152
• 摩尔折射率: 104.5973 cm^3
• 极化性: 35.579292 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7