2-({[(3S,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol

• ChemBase ID: 761474
• 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)NCc1c(O)cccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccccc1O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H33F3N4O2/c31-30(32,33)24-10-6-11-26(17-24)35-13-15-36(16-14-35)29(39)27-18-25(34-19-23-9-4-5-12-28(23)38)21-37(27)20-22-7-2-1-3-8-22/h1-12,17,25,27,34,38H,13-16,18-21H2/t25-,27-/m0/s1
• InChIKey: KQDDWOCWKDQARN-BDYUSTAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3S,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol
• IUPAC Traditional name: 2-({[(3S,5S)-1-benzyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol
• Synonyms: 2-({[(3S,5S)-1-benzyl-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.315106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5870444
• LogD (pH = 7.4): 2.9502196
• Log P: 3.7926152
• Molar Refractivity: 146.453 cm^3
• Polarizability: 55.251892 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: -5.22
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 7