1-(cyclohex-3-en-1-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 517149
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(CC3CC=CCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CC1CCC=CC1)N1CCCC1
• InChI: InChI=1S/C23H32N2O2/c26-23(25-14-4-5-15-25)20-8-10-21(11-9-20)27-22-12-16-24(17-13-22)18-19-6-2-1-3-7-19/h1-2,8-11,19,22H,3-7,12-18H2
• InChIKey: NEYSATNXYSMLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13132277
• LogD (pH = 7.4): 0.9778696
• Log P: 3.2985322
• Molar Refractivity: 111.2467 cm^3
• Polarizability: 42.404606 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.52
• LOG S: -4.36
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5