1-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 756904
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nnn(c1)CC1CN(C(=O)NCCc2ccccc2)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)NCCc1ccccc1
• InChI: InChI=1S/C18H23N5O3/c24-17(25)16-13-23(21-20-16)12-15-7-4-10-22(11-15)18(26)19-9-8-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,19,26)(H,24,25)
• InChIKey: HCQUSHPHFCNENG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0246277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71755475
• LogD (pH = 7.4): -1.7488441
• Log P: 1.7227861
• 摩尔折射率: 107.5851 cm^3
• 极化性: 36.43276 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.17
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6