4-[4-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase ID: 393112
• Molecular Formular: C25H32N2O
• Molecular Mass: 376.53438
• Monoisotopic Mass: 376.25146365
• SMILES: C(#CCCO)c1ccc(CN(C2CN(CCc3ccccc3)CCC2)C)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C25H32N2O/c1-26(20-24-14-12-23(13-15-24)10-5-6-19-28)25-11-7-17-27(21-25)18-16-22-8-3-2-4-9-22/h2-4,8-9,12-15,25,28H,6-7,11,16-21H2,1H3
• InChIKey: VLXANGHJFIZMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC Traditional name: 4-[4-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)phenyl]but-3-yn-1-ol
• Synonyms: 4-[4-({methyl[1-(2-phenylethyl)-3-piperidinyl]amino}methyl)phenyl]-3-butyn-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 1
• Log P: 4.3
• LOG S: -3.97
• Polar Surface Area: 26.71 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.596412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5356861
• LogD (pH = 7.4): 2.1273887
• Log P: 4.407141
• Molar Refractivity: 116.4014 cm^3
• Polarizability: 45.68867 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 9