4-({1-[4-(4-methylphenyl)phenyl]piperidin-4-yl}amino)butan-1-ol

• ChemBase ID: 534276
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: N1(c2ccc(c3ccc(cc3)C)cc2)CCC(CC1)NCCCCO
• Canonical SMILES: OCCCCNC1CCN(CC1)c1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C22H30N2O/c1-18-4-6-19(7-5-18)20-8-10-22(11-9-20)24-15-12-21(13-16-24)23-14-2-3-17-25/h4-11,21,23,25H,2-3,12-17H2,1H3
• InChIKey: HKYNKUPFNFOIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[4-(4-methylphenyl)phenyl]piperidin-4-yl}amino)butan-1-ol
• IUPAC Traditional name: 4-({1-[4-(4-methylphenyl)phenyl]piperidin-4-yl}amino)butan-1-ol
• Synonyms: 4-{[1-(4'-methylbiphenyl-4-yl)piperidin-4-yl]amino}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5346918
• LogD (pH = 7.4): 1.0626073
• Log P: 3.7729151
• Molar Refractivity: 106.6227 cm^3
• Polarizability: 42.269627 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.65
• LOG S: -3.77
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7