N-cyclopropyl-3-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 735192
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C22H30N2O4/c1-28-19-7-3-17(4-8-19)20(25)9-11-22(27)24-14-12-16(13-15-24)2-10-21(26)23-18-5-6-18/h3-4,7-8,16,18H,2,5-6,9-15H2,1H3,(H,23,26)
• InChIKey: YXGKMJGZSJTJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}propanamide
• Synonyms: N-cyclopropyl-3-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4270729
• LogD (pH = 7.4): 1.4270731
• Log P: 1.4270731
• Molar Refractivity: 106.921 cm^3
• Polarizability: 41.49238 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.69
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8