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

• ChemBase ID: 854025
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: N1(C(=O)C2CCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C22H32N2O4/c1-27-19-10-9-18(20(13-19)28-2)14-23-21(25)11-8-16-5-4-12-24(15-16)22(26)17-6-3-7-17/h9-10,13,16-17H,3-8,11-12,14-15H2,1-2H3,(H,23,25)
• InChIKey: WAMYHDGLBYYFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2515264
• LogD (pH = 7.4): 2.2515273
• Log P: 2.2515273
• Molar Refractivity: 107.9984 cm^3
• Polarizability: 42.11004 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: 2.02
• LOG S: -3.76
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8