4-(cyclopropylmethyl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide

• ChemBase ID: 831946
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCN(CC2CC2)CC1)Nc1ccc(Oc2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)NC(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-4-2-3-5-21(20)28-19-10-8-18(9-11-19)23-22(26)25-14-12-24(13-15-25)16-17-6-7-17/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,23,26)
• InChIKey: LIDAVTGIXCBYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(cyclopropylmethyl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
• Synonyms: 4-(cyclopropylmethyl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8591795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0842937
• LogD (pH = 7.4): 2.7980855
• Log P: 3.2950757
• Molar Refractivity: 110.0872 cm^3
• Polarizability: 42.14705 Å^3
• Polar Surface Area: 54.04 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: 2.03
• LOG S: -3.71
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6