1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase ID: 662139
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: N1(C(=O)CCOc2ccccc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCOc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c1-21-8-5-6-12-24(21)27-17-15-26(16-18-27)22-9-7-14-28(20-22)25(29)13-19-30-23-10-3-2-4-11-23/h2-6,8,10-12,22H,7,9,13-20H2,1H3
• InChIKey: YJGZFCIQIOUXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• Synonyms: 1-(2-methylphenyl)-4-[1-(3-phenoxypropanoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.19
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.78

JChem

• Molar Refractivity: 121.7409 cm^3
• Polarizability: 46.891907 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7102829
• LogD (pH = 7.4): 3.4200583
• Log P: 3.9068503