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

• ChemBase编号: 525440
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(C(=O)O)(CN(Cc2ncnn2CC)CCC1)CC1CC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C15H24N4O2/c1-2-19-13(16-11-17-19)9-18-7-3-6-15(10-18,14(20)21)8-12-4-5-12/h11-12H,2-10H2,1H3,(H,20,21)
• InChIKey: BRTYGYIUKZLZDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1234331
• LogD (pH = 7.4): -1.2397791
• Log P: -1.1258167
• 摩尔折射率: 91.4311 cm^3
• 极化性: 30.719341 Å^3
• 极化表面积: 71.25 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: 1.81
• LOG S: -4.95
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6