3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 479043
• Molecular Formular: C22H31FN2O2
• Molecular Mass: 374.4921432
• Monoisotopic Mass: 374.23695646
• SMILES: N1(CCC(CCC(=O)NCC2OCCC2)CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C22H31FN2O2/c23-20-8-5-18(6-9-20)3-1-13-25-14-11-19(12-15-25)7-10-22(26)24-17-21-4-2-16-27-21/h1,3,5-6,8-9,19,21H,2,4,7,10-17H2,(H,24,26)/b3-1+
• InChIKey: OKOMKDHNDUTBCF-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.970307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17575814
• LogD (pH = 7.4): 1.8777782
• Log P: 3.2088635
• Molar Refractivity: 107.6673 cm^3
• Polarizability: 41.24434 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.49
• LOG S: -4.49
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8