2-methoxy-5-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 422025
• Molecular Formular: C29H30N4O2
• Molecular Mass: 466.5741
• Monoisotopic Mass: 466.23687622
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C29H30N4O2/c1-20-4-3-5-24(16-20)25-18-31-29(23-8-12-30-13-9-23)32-28(25)22-10-14-33(15-11-22)19-21-6-7-27(35-2)26(34)17-21/h3-9,12-13,16-18,22,34H,10-11,14-15,19H2,1-2H3
• InChIKey: ACWYMJAFKZYTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-methoxy-5-({4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-methoxy-5-({4-[5-(3-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 4.1
• LOG S: -5.89

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 9.869211
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4526749
• LogD (pH = 7.4): 4.2448187
• Log P: 5.05683
• Molar Refractivity: 149.5284 cm^3
• Polarizability: 55.183704 Å^3
• Polar Surface Area: 71.37 Å^2