4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methylphenol

• ChemBase ID: 686997
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C22H28N2O2/c1-16-14-19(11-12-21(16)25)22(26)24-13-5-4-6-20(24)18-9-7-17(8-10-18)15-23(2)3/h7-12,14,20,25H,4-6,13,15H2,1-3H3
• InChIKey: SDAIUNGVXAAWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methylphenol
• IUPAC Traditional name: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methylphenol
• Synonyms: 4-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.566694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9111127
• LogD (pH = 7.4): 2.5343637
• Log P: 3.420311
• Molar Refractivity: 106.9194 cm^3
• Polarizability: 40.65596 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -3.63
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4