1-[4-(4-acetylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 848911
• Molecular Formular: C36H46N4O2
• Molecular Mass: 566.77604
• Monoisotopic Mass: 566.36207673
• SMILES: N1(C(=O)CC[C@@H]2[C@@H](CCN(C2)CC(c2ccccc2)c2ccccc2)N(C)C)CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CN([C@@H]1CCN(C[C@@H]1CCC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C36H46N4O2/c1-28(41)29-14-17-33(18-15-29)39-22-24-40(25-23-39)36(42)19-16-32-26-38(21-20-35(32)37(2)3)27-34(30-10-6-4-7-11-30)31-12-8-5-9-13-31/h4-15,17-18,32,34-35H,16,19-27H2,1-3H3/t32-,35+/m0/s1
• InChIKey: LGEVMOWBQZTFIL-HJIQQCSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-[4-(4-{3-[(3S*,4R*)-4-(dimethylamino)-1-(2,2-diphenylethyl)-3-piperidinyl]propanoyl}-1-piperazinyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563398
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2359918
• LogD (pH = 7.4): 1.1017567
• Log P: 4.7134027
• Molar Refractivity: 173.2242 cm^3
• Polarizability: 66.6248 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.14
• LOG S: -3.41
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 9