1-(azepan-1-yl)-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propan-1-one

• ChemBase ID: 581289
• Molecular Formular: C31H42ClFN4O
• Molecular Mass: 541.1427832
• Monoisotopic Mass: 540.30311788
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)N2CCCCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCCCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C31H42ClFN4O/c32-27-10-4-3-9-25(27)23-34-18-15-29(26(24-34)13-14-31(38)37-16-7-1-2-8-17-37)35-19-21-36(22-20-35)30-12-6-5-11-28(30)33/h3-6,9-12,26,29H,1-2,7-8,13-24H2/t26-,29+/m0/s1
• InChIKey: GPQPRKKANMPAOB-LITSAYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propan-1-one
• Synonyms: 1-(3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6410775
• LogD (pH = 7.4): 4.122893
• Log P: 5.4099984
• Molar Refractivity: 155.264 cm^3
• Polarizability: 59.642445 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.05
• LOG S: -4.5
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 7