[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 404009
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H35N3O/c1-17(2)19-6-4-18(5-7-19)12-24-14-20(21(15-24)16-25)13-23-10-8-22(3)9-11-23/h4-7,17,20-21,25H,8-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: NQKOACKNVHPICZ-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-1-[(4-isopropylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-1-(4-isopropylbenzyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8306649
• LogD (pH = 7.4): -0.7965526
• Log P: 2.0610173
• Molar Refractivity: 106.7124 cm^3
• Polarizability: 41.645992 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -1.89
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6