1-(3-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}propyl)piperidine

• ChemBase ID: 599380
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: N1(Cc2cc(OCCCN3CCCCC3)ccc2)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1cccc(c1)OCCCN1CCCCC1
• InChI: InChI=1S/C20H32N2O2/c1-23-20-9-13-22(17-20)16-18-7-5-8-19(15-18)24-14-6-12-21-10-3-2-4-11-21/h5,7-8,15,20H,2-4,6,9-14,16-17H2,1H3
• InChIKey: MVFMMRSYILBNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}propyl)piperidine
• IUPAC Traditional name: 1-(3-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}propyl)piperidine
• Synonyms: 1-(3-{3-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}propyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5816395
• LogD (pH = 7.4): -0.37450746
• Log P: 2.587168
• Molar Refractivity: 99.7005 cm^3
• Polarizability: 39.083416 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -2.9
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 8