N-cyclopropyl-3-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 687344
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)26-19-10-6-17(7-11-19)21(25)23-13-3-4-16(14-23)5-12-20(24)22-18-8-9-18/h6-7,10-11,15-16,18H,3-5,8-9,12-14H2,1-2H3,(H,22,24)
• InChIKey: AYYJVEDLCNJGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[4-(propan-2-yloxy)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[1-(4-isopropoxybenzoyl)piperidin-3-yl]propanamide
• Synonyms: N-cyclopropyl-3-[1-(4-isopropoxybenzoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.435612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.553482
• LogD (pH = 7.4): 2.5534825
• Log P: 2.5534825
• Molar Refractivity: 101.9715 cm^3
• Polarizability: 39.3696 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -4.31
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6