{1-[6-(4-fluorophenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-2-yl]piperidin-3-yl}methanol

• ChemBase ID: 688740
• Molecular Formular: C31H35FN4O2
• Molecular Mass: 514.6336032
• Monoisotopic Mass: 514.2744046
• SMILES: c1(c(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)ccc(n1)c1ccc(cc1)F)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc(ccc1C(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1ccc(cc1)F
• InChI: InChI=1S/C31H35FN4O2/c32-27-12-10-26(11-13-27)29-15-14-28(30(33-29)36-17-5-9-25(22-36)23-37)31(38)35-20-18-34(19-21-35)16-4-8-24-6-2-1-3-7-24/h1-4,6-8,10-15,25,37H,5,9,16-23H2/b8-4+
• InChIKey: NDLOVZIRBSPVRZ-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[6-(4-fluorophenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-2-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[6-(4-fluorophenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-2-yl]piperidin-3-yl}methanol
• Synonyms: {1-[6-(4-fluorophenyl)-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2-pyridinyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.006046
• LogD (pH = 7.4): 4.8973327
• Log P: 4.9335704
• Molar Refractivity: 151.9204 cm^3
• Polarizability: 58.06362 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.55
• LOG S: -6.79
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7