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

• ChemBase ID: 370676
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: N1(C(=O)C(C)(C)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C22H34N2O4/c1-22(2,3)21(26)24-12-6-7-16(15-24)8-11-20(25)23-14-17-9-10-18(27-4)13-19(17)28-5/h9-10,13,16H,6-8,11-12,14-15H2,1-5H3,(H,23,25)
• InChIKey: ONHQJTKZJMURON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5509815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.826697
• LogD (pH = 7.4): 2.8266988
• Log P: 2.8266988
• Molar Refractivity: 109.7006 cm^3
• Polarizability: 42.834476 Å^3
• Polar Surface Area: 67.87 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: 2.32
• LOG S: -4.03
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8