1-{3-[({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}ethan-1-one

• ChemBase ID: 834009
• Molecular Formular: C27H38N4O
• Molecular Mass: 434.61682
• Monoisotopic Mass: 434.30456186
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2cc(C(=O)C)ccc2)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1cccc(c1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C27H38N4O/c1-22(32)26-5-3-4-25(18-26)21-30(19-23-6-12-28-13-7-23)20-24-8-16-31(17-9-24)27-10-14-29(2)15-11-27/h3-7,12-13,18,24,27H,8-11,14-17,19-21H2,1-2H3
• InChIKey: MKKCACZXKOLTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}ethanone
• Synonyms: 1-(3-{[[(1'-methyl-1,4'-bipiperidin-4-yl)methyl](4-pyridinylmethyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.06051
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.9201317
• LogD (pH = 7.4): -1.0493809
• Log P: 2.4933038
• Molar Refractivity: 133.1794 cm^3
• Polarizability: 51.6979 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -1.4
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 8