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

• ChemBase编号: 346053
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2ccc(C(=O)O)cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-2-22-16(19-20-18(22)25)11-13-7-9-21(10-8-13)12-14-3-5-15(6-4-14)17(23)24/h3-6,13H,2,7-12H2,1H3,(H,20,25)(H,23,24)
• InChIKey: JWFAZXWYTQLPMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6533296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.656069
• LogD (pH = 7.4): -0.6581996
• Log P: -0.6527931
• 摩尔折射率: 94.9811 cm^3
• 极化性: 36.07003 Å^3
• 极化表面积: 85.24 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.33
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6