N-[2-(3-methoxyphenyl)-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 707477
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CCn2nc(cc2)C)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C28H35N5O3/c1-21-9-16-33(30-21)17-12-27(34)32-14-10-23(11-15-32)26(19-22-6-4-8-25(18-22)36-3)31(2)28(35)24-7-5-13-29-20-24/h4-9,13,16,18,20,23,26H,10-12,14-15,17,19H2,1-3H3
• InChIKey: CUGMPMGGURJIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• Synonyms: N-(2-(3-methoxyphenyl)-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}ethyl)-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1478963
• LogD (pH = 7.4): 2.1538386
• Log P: 2.153915
• Molar Refractivity: 150.5074 cm^3
• Polarizability: 53.278072 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.62
• LOG S: -4.56
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8