2-methyl-4-[4-({4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol

• ChemBase ID: 345164
• Molecular Formular: C32H32N4O
• Molecular Mass: 488.62268
• Monoisotopic Mass: 488.25761166
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)(O)C
• InChI: InChI=1S/C32H32N4O/c1-32(2,37)17-14-24-10-12-25(13-11-24)23-36-19-15-27(16-20-36)30-29(26-7-4-3-5-8-26)22-34-31(35-30)28-9-6-18-33-21-28/h3-13,18,21-22,27,37H,15-16,19-20,23H2,1-2H3
• InChIKey: ZOYRRMLWFSSUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-({4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-[4-({4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]but-3-yn-2-ol
• Synonyms: 2-methyl-4-[4-({4-[5-phenyl-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7159815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1010156
• LogD (pH = 7.4): 3.7707574
• Log P: 5.3678584
• Molar Refractivity: 157.5479 cm^3
• Polarizability: 59.07182 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -7.81
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 7