2-{4-[1-(1-cyclopropanecarbonylpiperidin-3-yl)-1H-1,2,3-triazol-4-yl]phenoxy}pyrimidine

• ChemBase编号: 432956
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1n(cc(n1)c1ccc(Oc2ncccn2)cc1)C1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)n1nnc(c1)c1ccc(cc1)Oc1ncccn1)C1CC1
• InChI: InChI=1S/C21H22N6O2/c28-20(16-4-5-16)26-12-1-3-17(13-26)27-14-19(24-25-27)15-6-8-18(9-7-15)29-21-22-10-2-11-23-21/h2,6-11,14,16-17H,1,3-5,12-13H2
• InChIKey: NFPCLKQPGAASBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1-cyclopropanecarbonylpiperidin-3-yl)-1H-1,2,3-triazol-4-yl]phenoxy}pyrimidine
• IUPAC传统名: 2-{4-[1-(1-cyclopropanecarbonylpiperidin-3-yl)-1,2,3-triazol-4-yl]phenoxy}pyrimidine
• 别名: 2-(4-{1-[1-(cyclopropylcarbonyl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}phenoxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7997658
• LogD (pH = 7.4): 2.7997682
• Log P: 2.7997682
• 摩尔折射率: 117.8344 cm^3
• 极化性: 42.081013 Å^3
• 极化表面积: 86.03 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: 0
• Log P: 1.49
• LOG S: -3.32
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5