4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 328877
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCNC(C1)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-24-15-3-2-12(6-13(15)8-21-11-17-10-19-21)7-20-5-4-18-14(9-20)16(22)23/h2-3,6,10-11,14,18H,4-5,7-9H2,1H3,(H,22,23)
• InChIKey: UCUMUXJXBQSACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazine-2-carboxylic acid
• 别名: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7698606
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1148002
• LogD (pH = 7.4): -2.1170247
• Log P: -2.112962
• 摩尔折射率: 100.3393 cm^3
• 极化性: 34.043324 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.63
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6