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

• ChemBase ID: 485440
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: N1(Cc2ccc(cc2)O)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H32N2O4/c1-29-22-11-8-20(23(14-22)30-2)15-25-24(28)12-7-18-4-3-13-26(16-18)17-19-5-9-21(27)10-6-19/h5-6,8-11,14,18,27H,3-4,7,12-13,15-17H2,1-2H3,(H,25,28)
• InChIKey: WCZBNIZUDQDREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(4-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(4-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(4-hydroxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.573043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15883362
• LogD (pH = 7.4): 1.8434998
• Log P: 2.900186
• Molar Refractivity: 118.3205 cm^3
• Polarizability: 45.976482 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.29
• LOG S: -3.61
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7