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

• ChemBase编号: 386943
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nnn(c1)CC1CN(C(=O)Nc2ccc(cc2)C)CCC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-12-4-6-14(7-5-12)18-17(25)21-8-2-3-13(9-21)10-22-11-15(16(23)24)19-20-22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,25)(H,23,24)
• InChIKey: MTGZYKZRZPHJFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0245588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19969897
• LogD (pH = 7.4): -1.2309889
• Log P: 2.2406416
• 摩尔折射率: 104.8171 cm^3
• 极化性: 34.515152 Å^3
• 极化表面积: 100.35 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: 2
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4