1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 673835
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: n1c(N2CCC(N3CCC(CC3)O)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C16H27N5O/c1-2-17-15-3-8-18-16(19-15)21-9-4-13(5-10-21)20-11-6-14(22)7-12-20/h3,8,13-14,22H,2,4-7,9-12H2,1H3,(H,17,18,19)
• InChIKey: DFUIRTXRGSJMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-[4-(ethylamino)pyrimidin-2-yl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179257
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6515443
• LogD (pH = 7.4): -1.0762708
• Log P: 0.60547465
• Molar Refractivity: 91.5282 cm^3
• Polarizability: 33.603176 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -1.28
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4