(2E)-3-(3-fluorophenyl)-1-{4-[3-({methyl[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 458193
• Molecular Formular: C26H30FN5O2
• Molecular Mass: 463.5471032
• Monoisotopic Mass: 463.23835345
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN(CCn3ncnc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F)CCn1cncn1
• InChI: InChI=1S/C26H30FN5O2/c1-30(14-15-32-20-28-19-29-32)18-22-5-3-7-25(17-22)34-24-10-12-31(13-11-24)26(33)9-8-21-4-2-6-23(27)16-21/h2-9,16-17,19-20,24H,10-15,18H2,1H3/b9-8+
• InChIKey: DGNFJFWKZYELSA-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-1-{4-[3-({methyl[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-1-{4-[3-({methyl[2-(1,2,4-triazol-1-yl)ethyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• Synonyms: N-[3-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]-N-methyl-2-(1H-1,2,4-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4573587
• LogD (pH = 7.4): 2.2310493
• Log P: 3.055867
• Molar Refractivity: 143.5853 cm^3
• Polarizability: 49.62772 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.46
• LOG S: -4.48
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 9