N-cyclopropyl-2-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase ID: 469070
• Molecular Formular: C25H38N2O3
• Molecular Mass: 414.58082
• Monoisotopic Mass: 414.28824309
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)CC(CCC=C(C)C)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC(CCC=C(C)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H38N2O3/c1-18(2)6-5-7-19(3)17-27-14-12-21(13-15-27)30-24-16-22(29-4)10-11-23(24)25(28)26-20-8-9-20/h6,10-11,16,19-21H,5,7-9,12-15,17H2,1-4H3,(H,26,28)
• InChIKey: JMJAYJDEHFZMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-2-{[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• Synonyms: N-cyclopropyl-2-{[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7577244
• LogD (pH = 7.4): 2.083667
• Log P: 4.1286077
• Molar Refractivity: 123.1686 cm^3
• Polarizability: 47.491627 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -5.72
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9