2-(3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase ID: 370195
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: C1CCN(CC1)C1CCN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H29N3O/c1-4-12-25(13-5-1)21-10-14-24(17-21)16-19-7-6-9-22(15-19)26-18-20-8-2-3-11-23-20/h2-3,6-9,11,15,21H,1,4-5,10,12-14,16-18H2
• InChIKey: QNZHTWZEEPTWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC Traditional name: 2-(3-{[3-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxymethyl)pyridine
• Synonyms: 2-({3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenoxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44732192
• LogD (pH = 7.4): 0.89067525
• Log P: 3.1624565
• Molar Refractivity: 105.7251 cm^3
• Polarizability: 41.57709 Å^3
• Polar Surface Area: 28.6 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: 2.38
• LOG S: -1.49
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6