N-[(3-{[1-(3-fluorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]-N,1-dimethylpiperidin-4-amine

• ChemBase ID: 461495
• Molecular Formular: C27H36FN3O2
• Molecular Mass: 453.5920432
• Monoisotopic Mass: 453.27915563
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C27H36FN3O2/c1-29-14-11-25(12-15-29)30(2)18-21-6-3-10-26(16-21)33-20-22-7-5-13-31(19-22)27(32)23-8-4-9-24(28)17-23/h3-4,6,8-10,16-17,22,25H,5,7,11-15,18-20H2,1-2H3
• InChIKey: MZJVCVNEMOHZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-{[1-(3-fluorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]-N,1-dimethylpiperidin-4-amine
• IUPAC Traditional name: N-[(3-{[1-(3-fluorobenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]-N,1-dimethylpiperidin-4-amine
• Synonyms: N-(3-{[1-(3-fluorobenzoyl)-3-piperidinyl]methoxy}benzyl)-N,1-dimethyl-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4678482
• LogD (pH = 7.4): 1.0307639
• Log P: 3.5365117
• Molar Refractivity: 131.8434 cm^3
• Polarizability: 50.45371 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -3.74
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7