3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(diethylamino)ethyl]propanamide

• ChemBase ID: 693024
• Molecular Formular: C31H46FN5O
• Molecular Mass: 523.7282432
• Monoisotopic Mass: 523.36863934
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCN(CC)CC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCN(CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1)CC
• InChI: InChI=1S/C31H46FN5O/c1-3-34(4-2)19-17-33-31(38)15-14-27-25-35(24-26-10-6-5-7-11-26)18-16-29(27)36-20-22-37(23-21-36)30-13-9-8-12-28(30)32/h5-13,27,29H,3-4,14-25H2,1-2H3,(H,33,38)/t27-,29+/m0/s1
• InChIKey: PKGOSSSTCNZMHA-LMSSTIIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(diethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(diethylamino)ethyl]propanamide
• Synonyms: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-[2-(diethylamino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.023317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.484399
• LogD (pH = 7.4): 0.5254071
• Log P: 4.0196033
• Molar Refractivity: 156.3358 cm^3
• Polarizability: 60.04039 Å^3
• Polar Surface Area: 42.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -3.66
• Polar Surface Area: 42.06 Å^2
• Rotatable Bonds: 9