N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 601941
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)C2=CCCC2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H28N2O4/c1-26-18-10-17(11-19(12-18)27-2)20(24)22-13-15-6-5-9-23(14-15)21(25)16-7-3-4-8-16/h7,10-12,15H,3-6,8-9,13-14H2,1-2H3,(H,22,24)
• InChIKey: OAZXHEXJTCBTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0073965
• LogD (pH = 7.4): 2.0073988
• Log P: 2.0073988
• Molar Refractivity: 104.8781 cm^3
• Polarizability: 39.816666 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -5.01
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4