{3-[(2-methylphenyl)methyl]-1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase ID: 514282
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)N1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O3/c1-20-6-2-3-7-22(20)17-25(19-28)10-5-11-27(18-25)24(29)21-8-4-9-23(16-21)26-12-14-30-15-13-26/h2-4,6-9,16,28H,5,10-15,17-19H2,1H3
• InChIKey: SFRLLSJBFXUHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-methylphenyl)methyl]-1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2-methylphenyl)methyl]-1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol
• Synonyms: {3-(2-methylbenzyl)-1-[3-(4-morpholinyl)benzoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.565142
• LogD (pH = 7.4): 3.5651443
• Log P: 3.5651443
• Molar Refractivity: 120.9565 cm^3
• Polarizability: 45.76782 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.65
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5