(1S,2Z,5R)-2-{1-[4-(hydroxydiphenylmethyl)piperidin-1-yl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 200667
• Molecular Formular: C28H33NO2
• Molecular Mass: 415.56712
• Monoisotopic Mass: 415.2511293
• SMILES: [C@@H]12/C(=C(/N3CCC(C(c4ccccc4)(c4ccccc4)O)CC3)\C)/C(=O)C[C@H]2C1(C)C
• Canonical SMILES: O=C1C[C@@H]2[C@H](/C/1=C(/N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)\C)C2(C)C
• InChI: InChI=1S/C28H33NO2/c1-19(25-24(30)18-23-26(25)27(23,2)3)29-16-14-22(15-17-29)28(31,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22-23,26,31H,14-18H2,1-3H3/b25-19+/t23-,26-/m1/s1
• InChIKey: QXVBNKXGFYPLER-KZNJOSHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-{1-[4-(hydroxydiphenylmethyl)piperidin-1-yl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-{1-[4-(hydroxydiphenylmethyl)piperidin-1-yl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164256577
• PubChem CID: 1758547

CALCULATED PROPERTIES

• Acid pKa: 13.219023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.950946
• LogD (pH = 7.4): 4.328904
• Log P: 4.4805403
• Molar Refractivity: 126.7939 cm^3
• Polarizability: 48.808693 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds