4-({4-methyl-5-[1-(pyrimidin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 595078
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2ncccn2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncccn1)CN1CCOCC1
• InChI: InChI=1S/C17H25N7O/c1-22-15(13-23-8-10-25-11-9-23)20-21-16(22)14-4-2-7-24(12-14)17-18-5-3-6-19-17/h3,5-6,14H,2,4,7-13H2,1H3
• InChIKey: GJAJKJPWGVHIPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.24922602
• LogD (pH = 7.4): 0.32500526
• Log P: 0.32605684
• 摩尔折射率: 98.1917 cm^3
• 极化性: 36.08949 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.52
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4