4-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase ID: 535467
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(Cc3cc4c(OCC4)cc3)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H35N3O3/c28-24(27-12-15-29-16-13-27)20-3-10-26(11-4-20)22-5-8-25(9-6-22)18-19-1-2-23-21(17-19)7-14-30-23/h1-2,17,20,22H,3-16,18H2
• InChIKey: UDGBPFKJRTYXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• Synonyms: 1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.467637
• LogD (pH = 7.4): -1.1848006
• Log P: 1.3186857
• Molar Refractivity: 118.8966 cm^3
• Polarizability: 46.10912 Å^3
• Polar Surface Area: 45.25 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: 0.89
• LOG S: -0.74
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4