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

• ChemBase ID: 594695
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C(#Cc1ccc(CNC2CN(Cc3cc(OC)ccc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H32N2O2/c1-25(2,28)14-13-20-9-11-21(12-10-20)17-26-23-7-5-15-27(19-23)18-22-6-4-8-24(16-22)29-3/h4,6,8-12,16,23,26,28H,5,7,15,17-19H2,1-3H3
• InChIKey: OHXZRUUMMFPBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.716001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18164559
• LogD (pH = 7.4): 1.8982317
• Log P: 3.9862516
• Molar Refractivity: 117.1169 cm^3
• Polarizability: 46.404392 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.64
• LOG S: -4.45
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7