(4aR,8aR)-4-[4-(piperidin-1-ylmethyl)benzoyl]-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 439079
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H30N2O2/c24-21(23-14-15-25-20-7-3-2-6-19(20)23)18-10-8-17(9-11-18)16-22-12-4-1-5-13-22/h8-11,19-20H,1-7,12-16H2/t19-,20-/m1/s1
• InChIKey: LERLZWRELYYHFY-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[4-(piperidin-1-ylmethyl)benzoyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[4-(piperidin-1-ylmethyl)benzoyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[4-(1-piperidinylmethyl)benzoyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.08755959
• LogD (pH = 7.4): 1.7065325
• Log P: 3.2589695
• Molar Refractivity: 100.7724 cm^3
• Polarizability: 38.970013 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.39
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3