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

• ChemBase ID: 554777
• Molecular Formular: C27H36N2O2
• Molecular Mass: 420.58694
• Monoisotopic Mass: 420.2776784
• SMILES: C(#CCCO)c1ccc(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C27H36N2O2/c1-28(20-25-10-8-23(9-11-25)6-3-4-19-30)21-26-7-5-17-29(22-26)18-16-24-12-14-27(31-2)15-13-24/h8-15,26,30H,4-5,7,16-22H2,1-2H3
• InChIKey: WXGGJWDSPPORQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.2685454
• Log P: 4.2942247
• Molar Refractivity: 127.8046 cm^3
• Polarizability: 50.019413 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 15.596412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.355029

供应商提供(Chembridge)

• Log P: 4.01
• LOG S: -4.29
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10
• H Acceptors: 4
• H Donor: 1