N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)oxan-4-amine

• ChemBase ID: 354432
• Molecular Formular: C23H35FN2O2
• Molecular Mass: 390.5346032
• Monoisotopic Mass: 390.26825659
• SMILES: N(CC1OCCC1)(CC1CCN(Cc2c(F)cccc2)CC1)C1CCOCC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C23H35FN2O2/c24-23-6-2-1-4-20(23)17-25-11-7-19(8-12-25)16-26(18-22-5-3-13-28-22)21-9-14-27-15-10-21/h1-2,4,6,19,21-22H,3,5,7-18H2
• InChIKey: YVNUKFDWJFDHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)oxan-4-amine
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)oxan-4-amine
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2725132
• LogD (pH = 7.4): -0.95779777
• Log P: 2.9245265
• Molar Refractivity: 111.8164 cm^3
• Polarizability: 43.5322 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -1.96
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7