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

• ChemBase ID: 773168
• Molecular Formular: C30H33FN2O2
• Molecular Mass: 472.5936232
• Monoisotopic Mass: 472.25260653
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN(CCc3ccccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F)CCc1ccccc1
• InChI: InChI=1S/C30H33FN2O2/c1-32(18-15-24-7-3-2-4-8-24)23-26-10-6-12-29(22-26)35-28-16-19-33(20-17-28)30(34)14-13-25-9-5-11-27(31)21-25/h2-14,21-22,28H,15-20,23H2,1H3/b14-13+
• InChIKey: ASQCFBZYDRDSIE-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[methyl(2-phenylethyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[methyl(2-phenylethyl)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-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.213615
• LogD (pH = 7.4): 3.6655629
• Log P: 5.52594
• Molar Refractivity: 140.7864 cm^3
• Polarizability: 53.710255 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.7
• LOG S: -6.62
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9