4-({4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 681276
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(cc2)O)CCC1)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c26-21-5-3-18(4-6-21)16-23-10-7-20(8-11-23)25-9-1-2-19(17-25)22(27)24-12-14-28-15-13-24/h3-6,19-20,26H,1-2,7-17H2
• InChIKey: RFKXEZSYPAURLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 4-({4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 4-{[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.376174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5562537
• LogD (pH = 7.4): -1.4238322
• Log P: 0.3564238
• Molar Refractivity: 110.9507 cm^3
• Polarizability: 43.161686 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.82
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 4