(1-{1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase ID: 384700
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)14-18-5-7-20(8-6-18)22(26)24-11-3-4-21(15-24)23-12-9-19(16-25)10-13-23/h5-8,17,19,21,25H,3-4,9-16H2,1-2H3
• InChIKey: IFPDCVYDDPXLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}piperidin-4-yl)methanol
• Synonyms: [1'-(4-isobutylbenzoyl)-1,3'-bipiperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2628009
• LogD (pH = 7.4): 1.9918172
• Log P: 3.2236855
• Molar Refractivity: 107.4942 cm^3
• Polarizability: 41.39715 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.05
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5