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

• ChemBase ID: 774705
• Molecular Formular: C22H34FN3O2
• Molecular Mass: 391.5226632
• Monoisotopic Mass: 391.26350556
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)CN(C)C
• Canonical SMILES: CN(CC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H34FN3O2/c1-24(2)17-22(27)26(16-20-7-5-13-28-20)14-18-9-11-25(12-10-18)15-19-6-3-4-8-21(19)23/h3-4,6,8,18,20H,5,7,9-17H2,1-2H3
• InChIKey: OEZOCFBMROSXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N~1~-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N~2~,N~2~-dimethyl-N~1~-(tetrahydrofuran-2-ylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3983357
• LogD (pH = 7.4): 1.00514
• Log P: 2.0817332
• Molar Refractivity: 111.0411 cm^3
• Polarizability: 42.939705 Å^3
• Polar Surface Area: 36.02 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: 1.6
• LOG S: -3.42
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8