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

• ChemBase编号: 793332
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16(21-20-12)8-9-17(23)22-10-2-3-15(11-22)13-4-6-14(7-5-13)18(24)25/h4-7,15H,2-3,8-11H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: CGDSCCAWBNKMMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.085902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29137072
• LogD (pH = 7.4): -1.4122725
• Log P: 1.5245767
• 摩尔折射率: 94.4583 cm^3
• 极化性: 35.182087 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5