1-(2-methyl-1-benzofuran-5-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 518845
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H20N2O3/c1-14-11-16-12-15(4-5-18(16)25-14)19(23)22-9-6-20(24,7-10-22)17-3-2-8-21-13-17/h2-5,8,11-13,24H,6-7,9-10H2,1H3
• InChIKey: WAUODEUTOOPJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-5-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-5-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-4-(3-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3240715
• LogD (pH = 7.4): 1.3778104
• Log P: 1.378552
• Molar Refractivity: 94.9902 cm^3
• Polarizability: 37.08735 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.67
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2