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

• ChemBase编号: 848831
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2c(C(=O)O)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)13-17-20-21-18(23(17)3)15-8-6-10-24(12-15)11-14-7-4-5-9-16(14)19(25)26/h4-5,7,9,15H,6,8,10-13H2,1-3H3,(H,25,26)
• InChIKey: DOJYZOCQIYONKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoic acid
• IUPAC传统名: 2-[(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzoic acid
• 别名: 2-[(3-{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: 3.2331405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5167253
• LogD (pH = 7.4): -1.5100926
• Log P: -1.4892327
• 摩尔折射率: 103.8772 cm^3
• 极化性: 38.760204 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: 1.43
• LOG S: -3.03
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6