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

• ChemBase编号: 348846
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(c(nn1)C)C)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1nnc(n1C)C)C(=O)O
• InChI: InChI=1S/C14H22N4O2/c1-4-6-14(13(19)20)7-5-8-18(10-14)9-12-16-15-11(2)17(12)3/h4H,1,5-10H2,2-3H3,(H,19,20)
• InChIKey: KYEWNMWCHHRERQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.428612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0838113
• LogD (pH = 7.4): -2.1680427
• Log P: -2.0844514
• 摩尔折射率: 78.4111 cm^3
• 极化性: 29.291052 Å^3
• 极化表面积: 71.25 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: 1.36
• LOG S: -4.46
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5