N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-chloro-5-(piperidin-1-yl)benzamide

• ChemBase ID: 661369
• Molecular Formular: C20H27ClN2O
• Molecular Mass: 346.89418
• Monoisotopic Mass: 346.18119117
• SMILES: c1(C(=O)N[C@@H]2[C@@H]3[C@H](CC2)CCC3)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)N1CCCCC1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C20H27ClN2O/c21-18-9-8-15(23-11-2-1-3-12-23)13-17(18)20(24)22-19-10-7-14-5-4-6-16(14)19/h8-9,13-14,16,19H,1-7,10-12H2,(H,22,24)/t14-,16-,19-/m0/s1
• InChIKey: KRTAMRNCLPJIOE-QOKNQOGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-chloro-5-(piperidin-1-yl)benzamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-chloro-5-(piperidin-1-yl)benzamide
• Synonyms: 2-chloro-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-5-piperidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5883026
• LogD (pH = 7.4): 4.5974355
• Log P: 4.5975533
• Molar Refractivity: 99.6407 cm^3
• Polarizability: 37.92307 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.59
• LOG S: -3.94
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3