methyl 4-{[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase ID: 313845
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCC(CC1)(CO)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-28-20(26)18-7-9-19(10-8-18)23-21(27)24-13-11-22(16-25,12-14-24)15-17-5-3-2-4-6-17/h2-10,25H,11-16H2,1H3,(H,23,27)
• InChIKey: ZAYQQFONQVDQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 4-[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonylamino]benzoate
• Synonyms: methyl 4-({[4-benzyl-4-(hydroxymethyl)-1-piperidinyl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.647546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0632734
• LogD (pH = 7.4): 3.0632713
• Log P: 3.0632737
• Molar Refractivity: 109.0528 cm^3
• Polarizability: 41.223526 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -4.87
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5