N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide

• ChemBase ID: 313909
• Molecular Formular: C27H40N2O3
• Molecular Mass: 440.6181
• Monoisotopic Mass: 440.30389315
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C2CC=CCC2)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C27H40N2O3/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/h5-6,8-9,12,18,20,22-23,25H,7,10-11,13-17,19H2,1-4H3
• InChIKey: VQIKSHWPPLHZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• IUPAC Traditional name: N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• Synonyms: N-[1-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2302976
• LogD (pH = 7.4): 4.2302995
• Log P: 4.2302995
• Molar Refractivity: 130.3959 cm^3
• Polarizability: 50.396515 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: 3.27
• LOG S: -4.68
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6