4-{[(3S,5R)-1-benzyl-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine

• ChemBase ID: 614046
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCOCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC1)[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-22(25-8-4-5-9-25)21-14-20(16-23-10-12-27-13-11-23)17-24(18-21)15-19-6-2-1-3-7-19/h1-3,6-7,20-21H,4-5,8-18H2/t20-,21-/m1/s1
• InChIKey: ODTLVGTZPACFPK-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,5R)-1-benzyl-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[(3S,5R)-1-benzyl-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• Synonyms: 4-{[(3S,5R)-1-benzyl-5-(1-pyrrolidinylcarbonyl)-3-piperidinyl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2669895
• LogD (pH = 7.4): -0.53039473
• Log P: 1.6499647
• Molar Refractivity: 109.088 cm^3
• Polarizability: 42.561764 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -0.19
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5