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

• ChemBase ID: 513615
• Molecular Formular: C28H38N2O
• Molecular Mass: 418.61412
• Monoisotopic Mass: 418.29841385
• SMILES: C(#Cc1ccc(CN(CC2CN(CCc3c(C)cccc3)CCC2)C)cc1)C(O)(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C#CC(O)(C)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C28H38N2O/c1-23-8-5-6-10-27(23)16-19-30-18-7-9-26(22-30)21-29(4)20-25-13-11-24(12-14-25)15-17-28(2,3)31/h5-6,8,10-14,26,31H,7,9,16,18-22H2,1-4H3
• InChIKey: AOMCREBPJCHWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.69
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 1
• Log P: 4.55

JChem

• Molar Refractivity: 130.6846 cm^3
• Polarizability: 51.147507 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 13.716085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36707368
• LogD (pH = 7.4): 2.1750426
• Log P: 5.373808