N-(3,5-dimethoxyphenyl)-3-[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]propanamide

• ChemBase ID: 772547
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: c1(NC(=O)CCC2CN(CC=C(C)C)CCC2)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)CC=C(C)C)cc(c1)OC
• InChI: InChI=1S/C21H32N2O3/c1-16(2)9-11-23-10-5-6-17(15-23)7-8-21(24)22-18-12-19(25-3)14-20(13-18)26-4/h9,12-14,17H,5-8,10-11,15H2,1-4H3,(H,22,24)
• InChIKey: DZSQQUXAKXDBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(3-methyl-2-buten-1-yl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21592146
• LogD (pH = 7.4): 1.7706813
• Log P: 3.4546094
• Molar Refractivity: 107.791 cm^3
• Polarizability: 41.05763 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -4.4
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6