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

• ChemBase ID: 710885
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCCC2)COC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-21(2,25)10-9-16-7-6-8-17(13-16)20(24)22-18-14-26-15-19(18)23-11-4-3-5-12-23/h6-8,13,18-19,25H,3-5,9-12,14-15H2,1-2H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: XBZASDUKOWUXRB-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24331743
• LogD (pH = 7.4): 1.9642599
• Log P: 2.4806383
• Molar Refractivity: 103.838 cm^3
• Polarizability: 40.24371 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -4.42
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6