5-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 710434
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c12c(non1)ccc(c2)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccc2c(c1)non2)N1CCCC1
• InChI: InChI=1S/C23H26N4O3/c28-23(27-11-1-2-12-27)18-4-6-19(7-5-18)29-20-9-13-26(14-10-20)16-17-3-8-21-22(15-17)25-30-24-21/h3-8,15,20H,1-2,9-14,16H2
• InChIKey: OREZVKLWCDACLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 5-({4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15255174
• LogD (pH = 7.4): 1.9168146
• Log P: 2.6206663
• Molar Refractivity: 115.0745 cm^3
• Polarizability: 44.551746 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.92
• LOG S: -3.17
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5