(4-{1-[3-(4-chlorophenyl)phenyl]piperidin-4-yl}morpholin-2-yl)methanamine

• ChemBase ID: 538293
• Molecular Formular: C22H28ClN3O
• Molecular Mass: 385.93022
• Monoisotopic Mass: 385.19209021
• SMILES: N1(C2CCN(c3cc(c4ccc(cc4)Cl)ccc3)CC2)CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C1CCN(CC1)c1cccc(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H28ClN3O/c23-19-6-4-17(5-7-19)18-2-1-3-21(14-18)25-10-8-20(9-11-25)26-12-13-27-22(15-24)16-26/h1-7,14,20,22H,8-13,15-16,24H2
• InChIKey: IHGVKMNVWLYSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{1-[3-(4-chlorophenyl)phenyl]piperidin-4-yl}morpholin-2-yl)methanamine
• IUPAC Traditional name: (4-{1-[3-(4-chlorophenyl)phenyl]piperidin-4-yl}morpholin-2-yl)methanamine
• Synonyms: ({4-[1-(4'-chloro-3-biphenylyl)-4-piperidinyl]-2-morpholinyl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0147196
• LogD (pH = 7.4): 1.2630559
• Log P: 3.4036486
• Molar Refractivity: 112.5732 cm^3
• Polarizability: 45.005863 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -4.56
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 4