N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,4-dimethoxybenzamide

• ChemBase ID: 730432
• Molecular Formular: C21H25ClN2O3
• Molecular Mass: 388.8878
• Monoisotopic Mass: 388.15537035
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-26-18-9-10-19(20(12-18)27-2)21(25)23-17-4-3-11-24(14-17)13-15-5-7-16(22)8-6-15/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,23,25)
• InChIKey: KJBVBBKOUWYLTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0039608
• LogD (pH = 7.4): 3.3897831
• Log P: 3.5449464
• Molar Refractivity: 107.6072 cm^3
• Polarizability: 41.501736 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.45
• LOG S: -4.23
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4