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

• ChemBase ID: 790348
• Molecular Formular: C25H29FN2O3
• Molecular Mass: 424.5077632
• Monoisotopic Mass: 424.21622102
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN3CCOCC3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C25H29FN2O3/c26-22-5-1-3-20(17-22)7-8-25(29)28-11-9-23(10-12-28)31-24-6-2-4-21(18-24)19-27-13-15-30-16-14-27/h1-8,17-18,23H,9-16,19H2/b8-7+
• InChIKey: GZNKZDOARQKSAT-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-1-{4-[3-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-1-{4-[3-(morpholin-4-ylmethyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 4-[3-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1360044
• LogD (pH = 7.4): 3.2263508
• Log P: 3.2943053
• Molar Refractivity: 120.4933 cm^3
• Polarizability: 45.98771 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -3.92
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6