3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide

• ChemBase ID: 774079
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCN(CC2)C)COC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-21(2,26)8-7-16-5-4-6-17(13-16)20(25)22-18-14-27-15-19(18)24-11-9-23(3)10-12-24/h4-6,13,18-19,26H,7-12,14-15H2,1-3H3,(H,22,25)/t18-,19-/m0/s1
• InChIKey: VYQJRAXIKQIUSZ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.91169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8040198
• LogD (pH = 7.4): 0.9278704
• Log P: 1.4773917
• Molar Refractivity: 107.7461 cm^3
• Polarizability: 41.77127 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.87
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6