N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide

• ChemBase ID: 554591
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: c1(CC(=O)N2CCC(C(N(C(=O)c3cnccc3)C)Cc3cc(OC)ccc3)CC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C28H34N4O4/c1-19-25(20(2)36-30-19)17-27(33)32-13-10-22(11-14-32)26(16-21-7-5-9-24(15-21)35-4)31(3)28(34)23-8-6-12-29-18-23/h5-9,12,15,18,22,26H,10-11,13-14,16-17H2,1-4H3
• InChIKey: MCDINRDWUGSHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• Synonyms: N-[1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2079225
• LogD (pH = 7.4): 2.2128506
• Log P: 2.2129138
• Molar Refractivity: 138.7193 cm^3
• Polarizability: 52.38312 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.73
• LOG S: -3.89
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7