(3aR,7aS)-2-[4-(piperidin-1-ylmethyl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 641184
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H28N2O/c24-21(23-15-19-6-2-3-7-20(19)16-23)18-10-8-17(9-11-18)14-22-12-4-1-5-13-22/h2-3,8-11,19-20H,1,4-7,12-16H2/t19-,20+
• InChIKey: XEYJBNYSBVSDCM-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[4-(piperidin-1-ylmethyl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[4-(piperidin-1-ylmethyl)benzoyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[4-(1-piperidinylmethyl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0901379
• LogD (pH = 7.4): 1.7085564
• Log P: 3.262234
• Molar Refractivity: 100.6151 cm^3
• Polarizability: 38.0535 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.68
• LOG S: -3.85
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3