1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 653320
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)Cc1cc(Cn2ncnc2)c(cc1C)C
• InChI: InChI=1S/C18H24N4O3/c1-13-7-14(2)16(10-22-12-19-11-20-22)8-15(13)9-21-5-3-18(25,4-6-21)17(23)24/h7-8,11-12,25H,3-6,9-10H2,1-2H3,(H,23,24)
• InChIKey: KHSUGKTYXKBRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.481198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3015099
• LogD (pH = 7.4): -1.3103269
• Log P: -1.2994916
• 摩尔折射率: 107.2219 cm^3
• 极化性: 35.977722 Å^3
• 极化表面积: 91.48 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: 6
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.75
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5