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

• ChemBase ID: 436732
• Molecular Formular: C27H38F3N5O2
• Molecular Mass: 521.6181296
• Monoisotopic Mass: 521.29776014
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)N(Cc1nocc1)C)C(C)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C27H38F3N5O2/c1-20(2)35-11-9-25(21(18-35)7-8-26(36)32(3)19-23-10-16-37-31-23)34-14-12-33(13-15-34)24-6-4-5-22(17-24)27(28,29)30/h4-6,10,16-17,20-21,25H,7-9,11-15,18-19H2,1-3H3/t21-,25+/m0/s1
• InChIKey: OGBVKQQOZZTPDW-SQJMNOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2-oxazol-3-ylmethyl)-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-methyl-N-(1,2-oxazol-3-ylmethyl)propanamide
• Synonyms: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(3-isoxazolylmethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2276688
• LogD (pH = 7.4): 1.2396197
• Log P: 3.465566
• Molar Refractivity: 139.5607 cm^3
• Polarizability: 52.163017 Å^3
• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -3.52
• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 7