3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methylpropanamide

• ChemBase ID: 644589
• Molecular Formular: C28H37FN4O
• Molecular Mass: 464.6179832
• Monoisotopic Mass: 464.29514004
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)NC
• Canonical SMILES: CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H37FN4O/c1-30-28(34)11-10-23-20-33(24-18-21-6-2-3-7-22(21)19-24)13-12-26(23)31-14-16-32(17-15-31)27-9-5-4-8-25(27)29/h2-9,23-24,26H,10-20H2,1H3,(H,30,34)/t23-,26+/m0/s1
• InChIKey: UIGGPJHQCLXZKV-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.041624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.737001
• LogD (pH = 7.4): 1.3458196
• Log P: 3.67566
• Molar Refractivity: 136.5543 cm^3
• Polarizability: 52.09889 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -4.38
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6