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

• ChemBase ID: 696759
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: N1(C(=O)CCc2occc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)CCc1ccco1
• InChI: InChI=1S/C24H32N2O5/c1-29-21-9-8-19(22(15-21)30-2)16-25-23(27)11-7-18-5-3-13-26(17-18)24(28)12-10-20-6-4-14-31-20/h4,6,8-9,14-15,18H,3,5,7,10-13,16-17H2,1-2H3,(H,25,27)
• InChIKey: OHBPIHWXASMUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2104096
• LogD (pH = 7.4): 2.21041
• Log P: 2.21041
• Molar Refractivity: 117.866 cm^3
• Polarizability: 45.62303 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -4.19
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 8