1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 568855
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1)Cn1ncnc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1cncn1
• InChI: InChI=1S/C22H27N5O3/c1-25(13-19-7-10-29-15-19)12-18-3-2-4-21(11-18)30-20-5-8-26(9-6-20)22(28)14-27-17-23-16-24-27/h2-4,7,10-11,15-17,20H,5-6,8-9,12-14H2,1H3
• InChIKey: MUMXBTJZMYAIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: (3-furylmethyl)methyl(3-{[1-(1H-1,2,4-triazol-1-ylacetyl)-4-piperidinyl]oxy}benzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.99783427
• LogD (pH = 7.4): 0.735932
• Log P: 1.2913057
• Molar Refractivity: 125.4886 cm^3
• Polarizability: 43.41193 Å^3
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.42
• LOG S: -1.31
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 8