N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 676997
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-30-24-14-13-23(25(18-24)31-2)19-27-26(29)15-12-22-11-7-17-28(20-22)16-6-10-21-8-4-3-5-9-21/h3-6,8-10,13-14,18,22H,7,11-12,15-17,19-20H2,1-2H3,(H,27,29)/b10-6+
• InChIKey: IDIXZDSWISMNKZ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.529685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1544205
• LogD (pH = 7.4): 2.8770323
• Log P: 4.134657
• Molar Refractivity: 126.6582 cm^3
• Polarizability: 48.907513 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.37
• LOG S: -4.85
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8