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

• ChemBase ID: 455263
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCc3c(OC)cccc3)cc2)CC(O)CCC1
• Canonical SMILES: COc1ccccc1CCNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C26H35N3O3/c1-32-25-7-3-2-5-20(25)12-15-27-22-13-17-28(18-14-22)23-10-8-21(9-11-23)26(31)29-16-4-6-24(30)19-29/h2-3,5,7-11,22,24,27,30H,4,6,12-19H2,1H3
• InChIKey: LBMAFJKUOCIRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5658405
• LogD (pH = 7.4): 0.131449
• Log P: 2.653966
• Molar Refractivity: 128.8491 cm^3
• Polarizability: 49.121017 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -5.17
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6