1-cyclobutyl-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 715216
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(CC2)C2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C1CCC1)N1CCCC1
• InChI: InChI=1S/C20H28N2O2/c23-20(22-12-1-2-13-22)16-6-8-18(9-7-16)24-19-10-14-21(15-11-19)17-4-3-5-17/h6-9,17,19H,1-5,10-15H2
• InChIKey: NMBRMXDYBZKWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutyl-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-cyclobutyl-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-cyclobutyl-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7762822
• LogD (pH = 7.4): 0.7852402
• Log P: 2.4563038
• Molar Refractivity: 96.1973 cm^3
• Polarizability: 37.114746 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.5
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4