N-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide

• ChemBase ID: 357288
• Molecular Formular: C30H35N3O3
• Molecular Mass: 485.6172
• Monoisotopic Mass: 485.267842
• SMILES: C(=O)(c1c(ccc(c1)C)C)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C30H35N3O3/c1-21-10-11-22(2)27(17-21)30(35)33-15-12-24(13-16-33)28(19-23-7-5-9-26(18-23)36-4)32(3)29(34)25-8-6-14-31-20-25/h5-11,14,17-18,20,24,28H,12-13,15-16,19H2,1-4H3
• InChIKey: DOLGCCRNIBRBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5591702
• LogD (pH = 7.4): 4.5640516
• Log P: 4.5641146
• Molar Refractivity: 143.5671 cm^3
• Polarizability: 54.33446 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -4.61
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6