1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

• ChemBase ID: 398729
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-10-12-23(13-11-22)14-19-15-24(16-20(19)17-25)21(26)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,19-20,25H,5,8-17H2,1H3/t19-,20-/m1/s1
• InChIKey: NOWGHCMUMIRLSN-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-(4-phenylbutanoyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8513267
• LogD (pH = 7.4): -0.10249586
• Log P: 1.0419064
• Molar Refractivity: 106.1041 cm^3
• Polarizability: 41.37887 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.37
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7