3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-cycloheptylpropanamide

• ChemBase ID: 840450
• Molecular Formular: C33H47ClN4O2
• Molecular Mass: 567.20488
• Monoisotopic Mass: 566.33875444
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NC2CCCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NC1CCCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H47ClN4O2/c1-40-32-14-7-6-13-31(32)38-21-19-37(20-22-38)30-17-18-36(24-26-9-8-10-28(34)23-26)25-27(30)15-16-33(39)35-29-11-4-2-3-5-12-29/h6-10,13-14,23,27,29-30H,2-5,11-12,15-22,24-25H2,1H3,(H,35,39)/t27-,30+/m0/s1
• InChIKey: PLJYLPMXUHKYDP-BHBYDHKZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.589588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8531094
• LogD (pH = 7.4): 4.3860683
• Log P: 5.8348536
• Molar Refractivity: 165.4863 cm^3
• Polarizability: 64.35257 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: 5.18
• LOG S: -6.27
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8