N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3,5-dimethoxybenzamide

• ChemBase ID: 387390
• Molecular Formular: C21H25ClN2O3
• Molecular Mass: 388.8878
• Monoisotopic Mass: 388.15537035
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN2O3/c1-26-19-10-16(11-20(12-19)27-2)21(25)23-18-4-3-9-24(14-18)13-15-5-7-17(22)8-6-15/h5-8,10-12,18H,3-4,9,13-14H2,1-2H3,(H,23,25)
• InChIKey: HTNMGCCSCQSTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3,5-dimethoxybenzamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9679308
• LogD (pH = 7.4): 3.3781848
• Log P: 3.5449464
• Molar Refractivity: 107.6072 cm^3
• Polarizability: 41.500298 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: 4.52
• LOG S: -4.41
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4