3-[6-(morpholin-4-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 593933
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(cc(c2cc(cc(c2)CCC2NCCCC2)O)ncn1)N1CCOCC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c26-19-12-16(4-5-18-3-1-2-6-22-18)11-17(13-19)20-14-21(24-15-23-20)25-7-9-27-10-8-25/h11-15,18,22,26H,1-10H2
• InChIKey: RBXNKADMYJAMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(morpholin-4-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[6-(morpholin-4-yl)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(6-morpholin-4-ylpyrimidin-4-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.573655
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18532349
• LogD (pH = 7.4): 0.81600595
• Log P: 2.6235046
• 摩尔折射率: 107.7002 cm^3
• 极化性: 42.174652 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 2.0
• LOG S: -2.01
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5