(3S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 308825
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: N1([C@@H]2[C@H](CNC2)O)CCN(CC1)C
• Canonical SMILES: O[C@H]1CNC[C@@H]1N1CCN(CC1)C
• InChI: InChI=1S/C9H19N3O/c1-11-2-4-12(5-3-11)8-6-10-7-9(8)13/h8-10,13H,2-7H2,1H3/t8-,9-/m0/s1
• InChIKey: QWAZYYLOVOHAMB-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• Synonyms: trans-4-(4-methyl-1-piperazinyl)-3-pyrrolidinol

Database IDs

• CAS Number: 897652-69-6
• MDL Number: MFCD11505341

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.537079
• LogD (pH = 7.4): -4.162088
• Log P: -1.0692072
• Molar Refractivity: 52.4263 cm^3
• Polarizability: 21.047447 Å^3
• Polar Surface Area: 38.74 Å^2