1-[4-(4-{methyl[2-(4-methylphenoxy)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 701614
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)N(CCOc3ccc(cc3)C)C)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C27H37N3O3/c1-21-5-11-26(12-6-21)33-19-18-28(2)23-13-16-29(17-14-23)24-9-7-22(8-10-24)27(32)30-15-3-4-25(31)20-30/h5-12,23,25,31H,3-4,13-20H2,1-2H3
• InChIKey: UHLWPJZHHJRNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-{methyl[2-(4-methylphenoxy)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-[4-(4-{methyl[2-(4-methylphenoxy)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• Synonyms: 1-[4-(4-{methyl[2-(4-methylphenoxy)ethyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866881
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0068563996
• LogD (pH = 7.4): 1.3805668
• Log P: 3.3390217
• Molar Refractivity: 133.9064 cm^3
• Polarizability: 50.963554 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -5.33
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7