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

• ChemBase编号: 494480
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(nnn(c1)CC1CN(C(=O)Nc2c(OC)cccc2)CCC1)C(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O4/c1-26-15-7-3-2-6-13(15)18-17(25)21-8-4-5-12(9-21)10-22-11-14(16(23)24)19-20-22/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,18,25)(H,23,24)
• InChIKey: QVLYEPVZWOVNDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0245569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8707918
• LogD (pH = 7.4): -1.9020948
• Log P: 1.569549
• 摩尔折射率: 106.2391 cm^3
• 极化性: 35.30862 Å^3
• 极化表面积: 109.58 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: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.94
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5