1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-phenoxyethan-1-one

• ChemBase ID: 521989
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(=O)COc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H29N3O3/c1-20-7-9-21(10-8-20)11-16-12-22(13-17(16)14-23)19(24)15-25-18-5-3-2-4-6-18/h2-6,16-17,23H,7-15H2,1H3/t16-,17-/m1/s1
• InChIKey: OPAFDKCLJXSHDD-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-phenoxyethanone
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-(phenoxyacetyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0578997
• LogD (pH = 7.4): -1.3090692
• Log P: -0.16466717
• Molar Refractivity: 98.1423 cm^3
• Polarizability: 38.369907 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.5
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 6