N4-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 686971
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(N1CCC(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-23(2)21(26)24-13-11-17(12-14-24)20(25)22-18-9-6-10-19(18)27-15-16-7-4-3-5-8-16/h3-5,7-8,17-19H,6,9-15H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: HBIBNLSPIMUZBI-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.640724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6681118
• LogD (pH = 7.4): 1.6681124
• Log P: 1.6681124
• Molar Refractivity: 104.9687 cm^3
• Polarizability: 40.74013 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.69
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5