N-(4-methoxy-2-methylphenyl)-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 562090
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: N(c1c(cc(cc1)OC)C)C(=O)CCC1CN(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H32N2O2/c1-20-18-23(29-2)13-14-24(20)26-25(28)15-12-22-11-7-17-27(19-22)16-6-10-21-8-4-3-5-9-21/h3-6,8-10,13-14,18,22H,7,11-12,15-17,19H2,1-2H3,(H,26,28)/b10-6+
• InChIKey: GWQDCZANXKIOBJ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1186085
• LogD (pH = 7.4): 3.8412204
• Log P: 5.098845
• Molar Refractivity: 122.182 cm^3
• Polarizability: 46.322422 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.49
• LOG S: -5.62
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7