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

• ChemBase ID: 435709
• Molecular Formular: C18H28FN5O
• Molecular Mass: 349.4462232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.01
• LOG S: -3.31
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.4319991
• LogD (pH = 7.4): 0.2016293
• Log P: 1.8898348
• Molar Refractivity: 98.551 cm^3
• Polarizability: 36.252575 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.885956
• H Acceptors: 6
• H Donor: 1