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

• ChemBase ID: 335252
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)26-19-8-4-17(5-9-19)21(25)23-13-11-16(12-14-23)3-10-20(24)22-18-6-7-18/h4-5,8-9,15-16,18H,3,6-7,10-14H2,1-2H3,(H,22,24)
• InChIKey: KREYUHNMSBKLOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.462205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4755285
• LogD (pH = 7.4): 2.4755287
• Log P: 2.4755287
• Molar Refractivity: 102.0485 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: -4.98
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6