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

• ChemBase ID: 327682
• Molecular Formular: C30H33FN4O2
• Molecular Mass: 500.6070232
• Monoisotopic Mass: 500.25875454
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H33FN4O2/c31-26-7-3-5-24(21-26)10-11-30(36)35-15-12-27(13-16-35)37-28-8-4-6-25(22-28)23-33-17-19-34(20-18-33)29-9-1-2-14-32-29/h1-11,14,21-22,27H,12-13,15-20,23H2/b11-10+
• InChIKey: MVRVGZLIKKGOAS-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5525064
• LogD (pH = 7.4): 4.3146353
• Log P: 4.6278305
• Molar Refractivity: 146.124 cm^3
• Polarizability: 55.12939 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.4
• LOG S: -6.58
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7