2-{3-[(1-methylpiperidin-4-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 531655
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)Cc1ncsc1)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cc1cscn1)CC(=O)O
• InChI: InChI=1S/C15H21N5O2S/c1-19-4-2-11(3-5-19)6-13-17-14(7-12-9-23-10-16-12)20(18-13)8-15(21)22/h9-11H,2-8H2,1H3,(H,21,22)
• InChIKey: HTCNDNLBEMXYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(1-methylpiperidin-4-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [3-[(1-methylpiperidin-4-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7135217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6532475
• LogD (pH = 7.4): -1.6574658
• Log P: -1.6496353
• 摩尔折射率: 99.1449 cm^3
• 极化性: 33.26844 Å^3
• 极化表面积: 84.14 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: 0.2
• LOG S: -5.2
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6