2-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoic acid

• ChemBase编号: 616204
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nnc1C1CCN(Cc2c(C(=O)O)cccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)13-17-20-21-18(23(17)3)14-8-10-24(11-9-14)12-15-6-4-5-7-16(15)19(25)26/h4-7,14H,8-13H2,1-3H3,(H,25,26)
• InChIKey: ZIHYLTZQHWTEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoic acid
• IUPAC传统名: 2-[(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoic acid
• 别名: 2-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2407243
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.684778
• LogD (pH = 7.4): -1.670921
• Log P: -1.6613699
• 摩尔折射率: 104.0312 cm^3
• 极化性: 38.7605 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6