2-(methoxymethyl)-5-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 530290
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnc1)CC1CCN(Cc2cnc(nc2)COC)CC1)c1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-28-15-20-22-12-18(13-23-20)14-26-9-7-17(8-10-26)11-21-25-24-16-27(21)19-5-3-2-4-6-19/h2-6,12-13,16-17H,7-11,14-15H2,1H3
• InChIKey: LCHIOUJNIXPSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-({4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(methoxymethyl)-5-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7534919
• LogD (pH = 7.4): 0.9752255
• Log P: 1.494384
• 摩尔折射率: 121.3194 cm^3
• 极化性: 42.318893 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.56
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 7