1-[1-(2-phenoxyethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 673428
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCOc2ccccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C23H35N3O2/c27-23(25-12-4-5-13-25)20-7-6-14-26(19-20)21-10-15-24(16-11-21)17-18-28-22-8-2-1-3-9-22/h1-3,8-9,20-21H,4-7,10-19H2
• InChIKey: SSRBBINJZMQWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-phenoxyethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[1-(2-phenoxyethyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-(2-phenoxyethyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7706454
• LogD (pH = 7.4): -0.62392
• Log P: 2.1362503
• Molar Refractivity: 113.3759 cm^3
• Polarizability: 44.392773 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -4.76
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6