1-{4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol

• ChemBase ID: 402528
• Molecular Formular: C28H44N4O3
• Molecular Mass: 484.67396
• Monoisotopic Mass: 484.34134129
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC4(N5CCOCC5)CCCCC4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C28H44N4O3/c33-26-5-4-14-31(21-26)27(34)23-6-8-25(9-7-23)30-15-10-24(11-16-30)29-22-28(12-2-1-3-13-28)32-17-19-35-20-18-32/h6-9,24,26,29,33H,1-5,10-22H2
• InChIKey: AOPOTCKBMLJZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• IUPAC Traditional name: 1-{4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• Synonyms: 1-{4-[4-({[1-(4-morpholinyl)cyclohexyl]methyl}amino)-1-piperidinyl]benzoyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866894
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3171539
• LogD (pH = 7.4): -0.4809948
• Log P: 2.321686
• Molar Refractivity: 141.0157 cm^3
• Polarizability: 54.421383 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.97
• LOG S: -3.91
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6