4-{1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase ID: 837108
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H33N3O3/c28-24(27-13-15-29-16-14-27)19-5-11-26(12-6-19)21-7-9-25(10-8-21)18-22-17-20-3-1-2-4-23(20)30-22/h1-4,17,19,21H,5-16,18H2
• InChIKey: PJJGRUMKCJXCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• Synonyms: 1'-(1-benzofuran-2-ylmethyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4385693
• LogD (pH = 7.4): -0.96524835
• Log P: 1.5155929
• Molar Refractivity: 117.8424 cm^3
• Polarizability: 46.939323 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -1.18
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 4