(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol

• ChemBase ID: 727511
• Molecular Formular: C27H33N3O
• Molecular Mass: 415.57042
• Monoisotopic Mass: 415.26236269
• SMILES: c1(ncc(CN2CCC(CC2)(CO)CCCc2ccccc2)cn1)c1c(C)cccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C27H33N3O/c1-22-8-5-6-12-25(22)26-28-18-24(19-29-26)20-30-16-14-27(21-31,15-17-30)13-7-11-23-9-3-2-4-10-23/h2-6,8-10,12,18-19,31H,7,11,13-17,20-21H2,1H3
• InChIKey: ZVXBSEOFIUZBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.727208
• LogD (pH = 7.4): 4.5189238
• Log P: 5.4515038
• Molar Refractivity: 138.5557 cm^3
• Polarizability: 49.99591 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -5.61
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 8