5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 616832
• Molecular Formular: C26H36N2O5
• Molecular Mass: 456.57444
• Monoisotopic Mass: 456.26242226
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC1CCCCC1)O)cc2)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1CCCCC1)NCC1COCCO1
• InChI: InChI=1S/C26H36N2O5/c29-25(27-16-22-18-31-12-13-32-22)24-15-20-14-21(6-7-23(20)33-24)26(30)8-10-28(11-9-26)17-19-4-2-1-3-5-19/h6-7,14-15,19,22,30H,1-5,8-13,16-18H2,(H,27,29)
• InChIKey: CAEQPOJGQJTZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(cyclohexylmethyl)-4-hydroxy-4-piperidinyl]-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2030233
• LogD (pH = 7.4): -0.053450797
• Log P: 2.218486
• Molar Refractivity: 126.4415 cm^3
• Polarizability: 50.191948 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.63
• LOG S: -5.1
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6