1-{2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 702106
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1c(N2CCC(CC2)O)ccnc1CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C20H25N3O3/c1-25-17-3-2-15-10-14(13-26-18(15)12-17)11-19-21-7-4-20(22-19)23-8-5-16(24)6-9-23/h2-4,7,12,14,16,24H,5-6,8-11,13H2,1H3
• InChIKey: QDAPAFXGETVHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidin-4-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8448353
• LogD (pH = 7.4): 2.4539497
• Log P: 2.472022
• Molar Refractivity: 100.8024 cm^3
• Polarizability: 38.05214 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.6
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 4