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

• ChemBase ID: 606296
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)C2CC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-9-8-17(19(12-18)27-2)13-22-20(24)10-5-15-4-3-11-23(14-15)21(25)16-6-7-16/h8-9,12,15-16H,3-7,10-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: IEAWQTNRKURRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8069581
• LogD (pH = 7.4): 1.8069586
• Log P: 1.8069586
• Molar Refractivity: 103.3974 cm^3
• Polarizability: 40.271893 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: 1.46
• LOG S: -3.18
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8