(2E)-3-(3-fluorophenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 406966
• Molecular Formular: C32H37FN4O2
• Molecular Mass: 528.6601832
• Monoisotopic Mass: 528.29005466
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C32H37FN4O2/c33-30-7-1-4-26(20-30)10-13-32(38)37-15-3-6-29(24-37)25-39-31-11-8-27(9-12-31)22-35-16-18-36(19-17-35)23-28-5-2-14-34-21-28/h1-2,4-5,7-14,20-21,29H,3,6,15-19,22-25H2/b13-10+
• InChIKey: BCWDSDONRQNKQC-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
• Synonyms: 1-[4-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-3-piperidinyl}methoxy)benzyl]-4-(3-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0436473
• LogD (pH = 7.4): 3.7872658
• Log P: 4.3688836
• Molar Refractivity: 154.6438 cm^3
• Polarizability: 59.199787 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.92
• LOG S: -4.97
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 9