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

• ChemBase ID: 660138
• Molecular Formular: C32H39FN4O2
• Molecular Mass: 530.6760632
• Monoisotopic Mass: 530.30570473
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2ccc(cc2)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C32H39FN4O2/c1-39-28-14-12-27(13-15-28)34-32(38)16-11-26-24-35(23-25-7-3-2-4-8-25)18-17-30(26)36-19-21-37(22-20-36)31-10-6-5-9-29(31)33/h2-10,12-15,26,30H,11,16-24H2,1H3,(H,34,38)/t26-,30+/m0/s1
• InChIKey: DYGUZRRHWFGNAH-FREGXXQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8649039
• LogD (pH = 7.4): 3.3016095
• Log P: 5.14724
• Molar Refractivity: 156.8411 cm^3
• Polarizability: 59.559273 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -6.07
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8