2,3-dimethoxy-N-({1-[(4-methylphenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 764717
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: c1(C(=O)NCC2CN(Cc3ccc(cc3)C)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCC1CCCN(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H30N2O3/c1-17-9-11-18(12-10-17)15-25-13-5-6-19(16-25)14-24-23(26)20-7-4-8-21(27-2)22(20)28-3/h4,7-12,19H,5-6,13-16H2,1-3H3,(H,24,26)
• InChIKey: NROBUMAPAJKJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-({1-[(4-methylphenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-({1-[(4-methylphenyl)methyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 2,3-dimethoxy-N-{[1-(4-methylbenzyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34809256
• LogD (pH = 7.4): 1.9827865
• Log P: 3.4990778
• Molar Refractivity: 112.7836 cm^3
• Polarizability: 43.245167 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -4.39
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5