N-(3-methylphenyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase ID: 863952
• Molecular Formular: C29H39F3N4O
• Molecular Mass: 516.6413696
• Monoisotopic Mass: 516.30759655
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)Nc1cc(ccc1)C)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C29H39F3N4O/c1-21(2)36-13-12-27(23(20-36)10-11-28(37)33-25-8-4-6-22(3)18-25)35-16-14-34(15-17-35)26-9-5-7-24(19-26)29(30,31)32/h4-9,18-19,21,23,27H,10-17,20H2,1-3H3,(H,33,37)/t23-,27+/m0/s1
• InChIKey: ADFCBDUVKKCZJW-WNCULLNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3-methylphenyl)propanamide
• Synonyms: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90915495
• LogD (pH = 7.4): 3.3764431
• Log P: 5.6023893
• Molar Refractivity: 145.7312 cm^3
• Polarizability: 54.163048 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.04
• LOG S: -6.5
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6