N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-phenylprop-2-ynamide

• ChemBase ID: 511410
• Molecular Formular: C27H31FN2O2
• Molecular Mass: 434.5456432
• Monoisotopic Mass: 434.23695646
• SMILES: C(#Cc1ccccc1)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C#Cc1ccccc1
• InChI: InChI=1S/C27H31FN2O2/c28-26-11-5-4-9-24(26)20-29-16-14-23(15-17-29)19-30(21-25-10-6-18-32-25)27(31)13-12-22-7-2-1-3-8-22/h1-5,7-9,11,23,25H,6,10,14-21H2
• InChIKey: BLIXUSAYRZJJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-phenylprop-2-ynamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-phenylprop-2-ynamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-phenyl-N-(tetrahydro-2-furanylmethyl)-2-propynamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0760288
• LogD (pH = 7.4): 3.8426135
• Log P: 4.5657845
• Molar Refractivity: 123.4167 cm^3
• Polarizability: 48.053894 Å^3
• Polar Surface Area: 32.78 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: 4.65
• LOG S: -4.77
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8