3-({[(3R,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol

• ChemBase ID: 688168
• Molecular Formular: C30H33F3N4O2
• Molecular Mass: 538.6038296
• Monoisotopic Mass: 538.25556098
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1cc(O)ccc1)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C30H33F3N4O2/c31-30(32,33)24-9-5-10-26(17-24)35-12-14-36(15-13-35)29(39)28-18-25(34-19-23-8-4-11-27(38)16-23)21-37(28)20-22-6-2-1-3-7-22/h1-11,16-17,25,28,34,38H,12-15,18-21H2/t25-,28+/m1/s1
• InChIKey: MGSDTWXPAZJWGZ-NAKRPHOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3R,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol
• IUPAC Traditional name: 3-({[(3R,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol
• Synonyms: 3-({[(3R,5S)-1-benzyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.554463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7261019
• LogD (pH = 7.4): 3.423287
• Log P: 4.489861
• Molar Refractivity: 146.453 cm^3
• Polarizability: 55.251686 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.74
• LOG S: -5.41
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 7