3-(1-{[1-(pyrazin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propanoic acid

• ChemBase编号: 865839
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1nc(cn1CC1CN(c2nccnc2)CCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnn(c1)CC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C15H20N6O2/c22-15(23)4-3-13-11-21(19-18-13)10-12-2-1-7-20(9-12)14-8-16-5-6-17-14/h5-6,8,11-12H,1-4,7,9-10H2,(H,22,23)
• InChIKey: KKBMIAYSOMSWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(pyrazin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propanoic acid
• IUPAC传统名: 3-(1-{[1-(pyrazin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propanoic acid
• 别名: 3-(1-{[1-(2-pyrazinyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9032462
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0516495
• LogD (pH = 7.4): -2.6587355
• Log P: 0.5556594
• 摩尔折射率: 95.4717 cm^3
• 极化性: 31.5486 Å^3
• 极化表面积: 97.03 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: 0.08
• LOG S: -2.49
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6