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

• ChemBase ID: 538999
• Molecular Formular: C31H35FN4O2
• Molecular Mass: 514.6336032
• Monoisotopic Mass: 514.2744046
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C31H35FN4O2/c32-28-7-1-4-25(20-28)9-10-31(37)36-14-11-29(12-15-36)38-30-8-2-5-26(21-30)23-34-16-18-35(19-17-34)24-27-6-3-13-33-22-27/h1-10,13,20-22,29H,11-12,14-19,23-24H2/b10-9+
• InChIKey: JXZJNOJHRHZZBW-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[4-(pyridin-3-ylmethyl)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-3-ylmethyl)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-(3-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5727401
• LogD (pH = 7.4): 3.3095937
• Log P: 3.866726
• Molar Refractivity: 149.9246 cm^3
• Polarizability: 57.356716 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.3
• LOG S: -4.33
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8