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

• ChemBase ID: 843656
• Molecular Formular: C20H27FN2O
• Molecular Mass: 330.4395832
• Monoisotopic Mass: 330.21074171
• SMILES: N1(CC(CCC(=O)NC2CC2)CCC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O/c21-18-8-5-16(6-9-18)3-1-13-23-14-2-4-17(15-23)7-12-20(24)22-19-10-11-19/h1,3,5-6,8-9,17,19H,2,4,7,10-15H2,(H,22,24)/b3-1+
• InChIKey: NFXRWSPDBBWNES-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.029001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4573371
• LogD (pH = 7.4): 2.2083552
• Log P: 3.3337927
• Molar Refractivity: 96.5468 cm^3
• Polarizability: 36.867073 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.0
• LOG S: -4.35
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7