1-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 387562
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2=CCCC2)CCC1)C(=O)O
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H20N4O3/c20-14(12-5-1-2-6-12)18-7-3-4-11(8-18)9-19-10-13(15(21)22)16-17-19/h5,10-11H,1-4,6-9H2,(H,21,22)
• InChIKey: MPFCLFBFQSAZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(cyclopent-1-en-1-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0252016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1015003
• LogD (pH = 7.4): -2.1327877
• Log P: 1.3388425
• 摩尔折射率: 92.1212 cm^3
• 极化性: 30.284197 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.4
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4