4-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-ol

• ChemBase ID: 842060
• Molecular Formular: C27H30N4O3S
• Molecular Mass: 490.6171
• Monoisotopic Mass: 490.20386184
• SMILES: c1(C(=O)N2CCCCC2)oc2c(c1)cc(C1(CCN(Cc3n(c4nccs4)ccc3)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccn1c1nccs1)N1CCCCC1
• InChI: InChI=1S/C27H30N4O3S/c32-25(30-11-2-1-3-12-30)24-18-20-17-21(6-7-23(20)34-24)27(33)8-14-29(15-9-27)19-22-5-4-13-31(22)26-28-10-16-35-26/h4-7,10,13,16-18,33H,1-3,8-9,11-12,14-15,19H2
• InChIKey: YXXIMKGIHPVGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-[2-(piperidine-1-carbonyl)-1-benzofuran-5-yl]-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-ol
• Synonyms: 4-[2-(1-piperidinylcarbonyl)-1-benzofuran-5-yl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90777594
• LogD (pH = 7.4): 2.666657
• Log P: 3.3329897
• Molar Refractivity: 146.8712 cm^3
• Polarizability: 53.1644 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -6.17
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 5