3-{1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propanoic acid

• ChemBase编号: 336187
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1n(cc(n1)CCC(=O)O)C1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: OC(=O)CCc1nnn(c1)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C16H22N6O2/c1-11-9-12(2)18-16(17-11)21-7-5-14(6-8-21)22-10-13(19-20-22)3-4-15(23)24/h9-10,14H,3-8H2,1-2H3,(H,23,24)
• InChIKey: QLQRHMHPSFMJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propanoic acid
• IUPAC传统名: 3-{1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propanoic acid
• 别名: 3-{1-[1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.995673
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6495011
• LogD (pH = 7.4): -2.2087264
• Log P: -0.3603925
• 摩尔折射率: 100.5461 cm^3
• 极化性: 33.232304 Å^3
• 极化表面积: 97.03 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: 1
• Log P: 0.46
• LOG S: -1.61
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5