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

• ChemBase ID: 473125
• Molecular Formular: C24H36FN3O
• Molecular Mass: 401.5605432
• Monoisotopic Mass: 401.28424101
• SMILES: N1(C(CNC(=O)CCC2CCN(CC2)C/C=C/c2ccc(F)cc2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C24H36FN3O/c1-2-28-16-4-6-23(28)19-26-24(29)12-9-21-13-17-27(18-14-21)15-3-5-20-7-10-22(25)11-8-20/h3,5,7-8,10-11,21,23H,2,4,6,9,12-19H2,1H3,(H,26,29)/b5-3+
• InChIKey: FQQSDDHJRBDQDC-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.204277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.515438
• LogD (pH = 7.4): 0.8465069
• Log P: 3.6312914
• Molar Refractivity: 119.3915 cm^3
• Polarizability: 45.76361 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.25
• LOG S: -4.05
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8