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

• ChemBase ID: 717479
• Molecular Formular: C24H38FN3O
• Molecular Mass: 403.5764232
• Monoisotopic Mass: 403.29989107
• SMILES: N(C1CCN(CC1)C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H38FN3O/c1-26-12-10-22(11-13-26)28(19-23-6-4-16-29-23)17-20-8-14-27(15-9-20)18-21-5-2-3-7-24(21)25/h2-3,5,7,20,22-23H,4,6,8-19H2,1H3
• InChIKey: UUNYSQSATRMLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.8196225
• LogD (pH = 7.4): -1.2233866
• Log P: 2.9901466
• Molar Refractivity: 118.792 cm^3
• Polarizability: 46.211105 Å^3
• Polar Surface Area: 18.95 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: 3.45
• LOG S: -1.29
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 7