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

• ChemBase编号: 786137
• 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)NCc2c(C)cccc2)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)NCc1ccccc1C
• InChI: InChI=1S/C18H23N5O3/c1-13-5-2-3-7-15(13)9-19-18(26)22-8-4-6-14(10-22)11-23-12-16(17(24)25)20-21-23/h2-3,5,7,12,14H,4,6,8-11H2,1H3,(H,19,26)(H,24,25)
• InChIKey: JKQGDRCCNTYIAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.024594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49279442
• LogD (pH = 7.4): -1.524084
• Log P: 1.9475462
• 摩尔折射率: 107.8713 cm^3
• 极化性: 36.356503 Å^3
• 极化表面积: 100.35 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: 2
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5