1-{2-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 489123
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c(c2c(CN3CCOCC3)cccc2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c25-17-6-9-24(10-7-17)19-5-8-21-20(22-19)18-4-2-1-3-16(18)15-23-11-13-26-14-12-23/h1-5,8,17,25H,6-7,9-15H2
• InChIKey: UYJQECFTHOKBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[2-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7473519
• LogD (pH = 7.4): 2.080235
• Log P: 2.2075815
• Molar Refractivity: 114.217 cm^3
• Polarizability: 39.741352 Å^3
• Polar Surface Area: 61.72 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: 1.25
• LOG S: -1.84
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 4