2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 596647
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(Oc2ncccn2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H25N5O2/c1-13(2)16-19-9-12-23(16)14(3)17(24)22-10-5-15(6-11-22)25-18-20-7-4-8-21-18/h4,7-9,12-15H,5-6,10-11H2,1-3H3
• InChIKey: KIURYDWIRJGHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• 别名: 2-({1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.588986
• LogD (pH = 7.4): 1.4070722
• Log P: 1.5396826
• 摩尔折射率: 94.3402 cm^3
• 极化性: 36.30868 Å^3
• 极化表面积: 73.14 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: 1.07
• LOG S: -2.62
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5