N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 655807
• Molecular Formular: C22H34FN3O2
• Molecular Mass: 391.5226632
• Monoisotopic Mass: 391.26350556
• SMILES: C(=O)(CCN1OCCCC1)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)CCN1CCCCO1
• InChI: InChI=1S/C22H34FN3O2/c1-24(22(27)11-16-26-12-4-5-17-28-26)18-19-8-13-25(14-9-19)15-10-20-6-2-3-7-21(20)23/h2-3,6-7,19H,4-5,8-18H2,1H3
• InChIKey: HEHSDDQJDCJVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7056851
• LogD (pH = 7.4): 1.0377759
• Log P: 2.2076807
• Molar Refractivity: 110.734 cm^3
• Polarizability: 42.86794 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: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -2.0
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8