1-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 435709
• 分子式: C18H28FN5O
• 平均质量: 349.4462232
• 单一同位素质量: 349.22778876
• SMILES: n1c(N2CCC(N3CC(O)CCC3)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C18H28FN5O/c19-16-12-20-18(21-17(16)22-7-1-2-8-22)23-10-5-14(6-11-23)24-9-3-4-15(25)13-24/h12,14-15,25H,1-11,13H2
• InChIKey: SMCIBVFUQGNRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-1,4'-bipiperidin-3-ol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.01
• LOG S: -3.31
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.4319991
• LogD (pH = 7.4): 0.2016293
• Log P: 1.8898348
• 摩尔折射率: 98.551 cm^3
• 极化性: 36.252575 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.885956
• 质子受体: 6
• 质子供体: 1