4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 400633
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1OC)OC)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-27-18-8-9-19(20(14-18)28-2)23-21(26)24-12-10-22(16-25,11-13-24)15-17-6-4-3-5-7-17/h3-9,14,25H,10-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: GJZJBUQRYVYFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: 4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.93

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.198356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.744454
• LogD (pH = 7.4): 2.7444475
• Log P: 2.7444541
• Molar Refractivity: 109.9539 cm^3
• Polarizability: 41.838947 Å^3
• Polar Surface Area: 71.03 Å^2