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

• ChemBase ID: 680974
• Molecular Formular: C27H36F3N5O
• Molecular Mass: 503.6028496
• Monoisotopic Mass: 503.28719546
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)N(C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1)C
• InChI: InChI=1S/C27H36F3N5O/c1-32(2)26(36)10-9-21-19-33(20-23-7-3-4-12-31-23)13-11-25(21)35-16-14-34(15-17-35)24-8-5-6-22(18-24)27(28,29)30/h3-8,12,18,21,25H,9-11,13-17,19-20H2,1-2H3/t21-,25+/m0/s1
• InChIKey: NXYVYWGXIKADFL-SQJMNOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.49266133
• LogD (pH = 7.4): 1.7117245
• Log P: 3.109965
• Molar Refractivity: 136.7944 cm^3
• Polarizability: 51.540764 Å^3
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -3.81
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 7