5-{1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 821581
• Molecular Formular: C26H29ClN2O5
• Molecular Mass: 484.97186
• Monoisotopic Mass: 484.17649972
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(Cl)cc1)O)cc2)C(=O)NCC1OCCOC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1COCCO1
• InChI: InChI=1S/C26H29ClN2O5/c27-21-4-1-18(2-5-21)16-29-9-7-26(31,8-10-29)20-3-6-23-19(13-20)14-24(34-23)25(30)28-15-22-17-32-11-12-33-22/h1-6,13-14,22,31H,7-12,15-17H2,(H,28,30)
• InChIKey: DJZJUGDWCQRHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10859683
• LogD (pH = 7.4): 1.8497962
• Log P: 2.4327207
• Molar Refractivity: 130.1139 cm^3
• Polarizability: 51.33338 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: 2.65
• LOG S: -5.4
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6