N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase ID: 464928
• Molecular Formular: C24H29FN2O3
• Molecular Mass: 412.4970632
• Monoisotopic Mass: 412.21622102
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(C/C=C/c2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O3/c1-29-22-13-20(14-23(15-22)30-2)24(28)26-16-19-6-4-12-27(17-19)11-3-5-18-7-9-21(25)10-8-18/h3,5,7-10,13-15,19H,4,6,11-12,16-17H2,1-2H3,(H,26,28)/b5-3+
• InChIKey: LUABUYQQMQJSSN-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• Synonyms: N-({1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinyl}methyl)-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0209012
• LogD (pH = 7.4): 2.7926815
• Log P: 3.7382739
• Molar Refractivity: 118.2774 cm^3
• Polarizability: 44.645245 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -5.37
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6