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

• ChemBase编号: 445031
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C(=O)O)c(cc2)OC)CC1)CN(C)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H29N5O3/c1-23(2)13-18-21-22-19(24(18)3)15-7-9-25(10-8-15)12-14-5-6-17(28-4)16(11-14)20(26)27/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,26,27)
• InChIKey: LYKYWZDRESNQGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2442071
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8350234
• LogD (pH = 7.4): -1.8506066
• Log P: -1.8996135
• 摩尔折射率: 110.4944 cm^3
• 极化性: 41.291683 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.82
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7