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

• ChemBase编号: 680379
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1cc(F)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O/c18-14-4-1-3-13(11-14)6-8-19-17-20-9-7-16(21-17)22-10-2-5-15(23)12-22/h1,3-4,7,9,11,15,23H,2,5-6,8,10,12H2,(H,19,20,21)
• InChIKey: RGPNCDSJZJBHIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.82891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.595689
• LogD (pH = 7.4): 2.6677198
• Log P: 2.8350997
• 摩尔折射率: 90.6917 cm^3
• 极化性: 32.78773 Å^3
• 极化表面积: 61.28 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.4
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5