N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

• ChemBase ID: 349105
• Molecular Formular: C27H42N2O3
• Molecular Mass: 442.63398
• Monoisotopic Mass: 442.31954321
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C2CCCCC2)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C27H42N2O3/c1-20(2)17-26(30)28(3)25(19-21-9-8-12-24(18-21)32-4)22-13-15-29(16-14-22)27(31)23-10-6-5-7-11-23/h8-9,12,18,20,22-23,25H,5-7,10-11,13-17,19H2,1-4H3
• InChIKey: ZNOKMTJDWCYXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
• IUPAC Traditional name: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
• Synonyms: N-[1-[1-(cyclohexylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5922194
• LogD (pH = 7.4): 4.592221
• Log P: 4.592221
• Molar Refractivity: 129.2793 cm^3
• Polarizability: 50.63657 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -4.31
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6