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

• ChemBase编号: 529910
• 分子式: C17H25N7S
• 平均质量: 359.4923
• 单一同位素质量: 359.18921484
• SMILES: n1nc(cn1CC1CCN(c2ncccn2)CC1)CN1CCSCC1
• Canonical SMILES: S1CCN(CC1)Cc1nnn(c1)CC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N7S/c1-4-18-17(19-5-1)23-6-2-15(3-7-23)12-24-14-16(20-21-24)13-22-8-10-25-11-9-22/h1,4-5,14-15H,2-3,6-13H2
• InChIKey: OJHFLWGKQMQWFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69786596
• LogD (pH = 7.4): 1.5069339
• Log P: 1.5380602
• 摩尔折射率: 114.0769 cm^3
• 极化性: 38.516865 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.7
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5