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

• ChemBase编号: 533763
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCC(Cc2cc(C(=O)O)ccc2)CC1)C(Cn1ncnc1)C
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-14(11-23-13-20-12-21-23)18(24)22-7-5-15(6-8-22)9-16-3-2-4-17(10-16)19(25)26/h2-4,10,12-15H,5-9,11H2,1H3,(H,25,26)
• InChIKey: HFOJXIPOYGBGMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0765414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5435311
• LogD (pH = 7.4): -1.131338
• Log P: 1.8816864
• 摩尔折射率: 109.7524 cm^3
• 极化性: 37.020954 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 1.98
• LOG S: -3.49
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6