1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 821527
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(ncnn1CC)CN1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-3-22-16(19-13-20-22)12-21-9-7-18(8-10-21,17(23)24)25-15-6-4-5-14(2)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: RHFUOJKOHMEWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0125544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71807337
• LogD (pH = 7.4): -1.2856588
• Log P: -0.7018966
• 摩尔折射率: 105.9036 cm^3
• 极化性: 36.11283 Å^3
• 极化表面积: 80.48 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: 2.28
• LOG S: -5.73
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6