3-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine

• ChemBase ID: 334410
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(c1c(OC2CCN(C(=O)c3cnccc3)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H25N3O3/c26-21(17-6-5-11-23-16-17)25-14-9-18(10-15-25)28-20-8-2-1-7-19(20)22(27)24-12-3-4-13-24/h1-2,5-8,11,16,18H,3-4,9-10,12-15H2
• InChIKey: OFDSDBPCKBQJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}pyridine
• Synonyms: 3-({4-[2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4046212
• LogD (pH = 7.4): 1.4095042
• Log P: 1.4095669
• Molar Refractivity: 107.1699 cm^3
• Polarizability: 40.49201 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -2.37
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4