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

• ChemBase ID: 475070
• Molecular Formular: C24H29FN2O2
• Molecular Mass: 396.4976632
• Monoisotopic Mass: 396.2213064
• SMILES: N(C(=O)CCC1CN(C/C=C/c2c(OC)cccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H29FN2O2/c1-29-23-13-5-2-9-20(23)10-7-17-27-16-6-8-19(18-27)14-15-24(28)26-22-12-4-3-11-21(22)25/h2-5,7,9-13,19H,6,8,14-18H2,1H3,(H,26,28)/b10-7+
• InChIKey: KXVILSQYWCNIOH-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9931735
• LogD (pH = 7.4): 3.7637596
• Log P: 4.7281256
• Molar Refractivity: 117.3572 cm^3
• Polarizability: 44.175167 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: 4.46
• LOG S: -5.6
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7