1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-phenoxyethan-1-one

• ChemBase ID: 662674
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: N1(C(=O)COc2ccccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)COc1ccccc1
• InChI: InChI=1S/C21H33N3O3/c1-22-11-13-23(14-12-22)20-9-10-24(16-18(20)6-5-15-25)21(26)17-27-19-7-3-2-4-8-19/h2-4,7-8,18,20,25H,5-6,9-17H2,1H3/t18-,20+/m1/s1
• InChIKey: JFFKYWKOZBULLP-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-phenoxyethanone
• Synonyms: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(phenoxyacetyl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 42.05182 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.371637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4112604
• LogD (pH = 7.4): -0.7744113
• Log P: 0.73967534
• Molar Refractivity: 107.2697 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.5