(1-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase ID: 448040
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C1(C(=O)N2CCC(C(c3ncccc3)O)CC2)ON=C(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C23H27N3O4/c1-29-19-7-5-16(6-8-19)14-18-15-21(30-25-18)23(28)26-12-9-17(10-13-26)22(27)20-4-2-3-11-24-20/h2-8,11,17,21-22,27H,9-10,12-15H2,1H3
• InChIKey: KETIVIQHSBBSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC Traditional name: (1-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-4-yl)(pyridin-2-yl)methanol
• Synonyms: (1-{[3-(4-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-piperidinyl)(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.545616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9651176
• LogD (pH = 7.4): 2.0172641
• Log P: 2.017969
• Molar Refractivity: 111.4908 cm^3
• Polarizability: 43.59376 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.35
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5