N-[(2-chlorophenyl)methyl]-3-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]propanamide

• ChemBase ID: 326824
• Molecular Formular: C24H29ClN2O4
• Molecular Mass: 444.95106
• Monoisotopic Mass: 444.1815851
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C24H29ClN2O4/c1-30-21-11-10-18(14-22(21)31-2)24(29)27-13-5-6-17(16-27)9-12-23(28)26-15-19-7-3-4-8-20(19)25/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15-16H2,1-2H3,(H,26,28)
• InChIKey: ADUNEIRCOQQWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(3,4-dimethoxybenzoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.650166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4853811
• LogD (pH = 7.4): 3.4853814
• Log P: 3.4853814
• Molar Refractivity: 121.4735 cm^3
• Polarizability: 46.72762 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: 3.19
• LOG S: -4.87
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6