N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 863229
• Molecular Formular: C24H39FN4O2
• Molecular Mass: 434.5904632
• Monoisotopic Mass: 434.30570473
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)CCN1OCCCC1
• Canonical SMILES: CN(CCN(C(=O)CCN1CCCCO1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H39FN4O2/c1-26(2)15-16-28(24(30)11-14-29-13-5-6-17-31-29)19-21-8-7-12-27(18-21)20-22-9-3-4-10-23(22)25/h3-4,9-10,21H,5-8,11-20H2,1-2H3
• InChIKey: TTXRMXLUZCZXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.3963952
• LogD (pH = 7.4): 0.12887709
• Log P: 1.9792207
• Molar Refractivity: 123.8993 cm^3
• Polarizability: 48.14777 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -0.95
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 9