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

• ChemBase ID: 660353
• Molecular Formular: C25H32F2N2O
• Molecular Mass: 414.5311864
• Monoisotopic Mass: 414.24827009
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CCc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)CCc1ccc(cc1)F)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H32F2N2O/c1-2-29(25(30)13-10-20-8-11-23(26)12-9-20)19-22-6-4-15-28(18-22)16-14-21-5-3-7-24(27)17-21/h3,5,7-9,11-12,17,22H,2,4,6,10,13-16,18-19H2,1H3
• InChIKey: DQFWNALALDRNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9058918
• LogD (pH = 7.4): 3.6304982
• Log P: 4.880282
• Molar Refractivity: 118.3015 cm^3
• Polarizability: 45.09261 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.71
• LOG S: -5.27
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8