1-{2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 510480
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(N2CC(c3n(ccn3)CC)CCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C19H28N6O/c1-2-23-13-9-20-18(23)15-4-3-10-25(14-15)19-21-8-5-17(22-19)24-11-6-16(26)7-12-24/h5,8-9,13,15-16,26H,2-4,6-7,10-12,14H2,1H3
• InChIKey: SUNSNXNXXKSCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21964857
• LogD (pH = 7.4): 1.6368697
• Log P: 1.8678147
• 摩尔折射率: 104.2463 cm^3
• 极化性: 38.333565 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.36
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4