5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 588463
• Molecular Formular: C29H37N3O3
• Molecular Mass: 475.62238
• Monoisotopic Mass: 475.28349206
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC1CCCCC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C29H37N3O3/c1-31(16-12-25-9-5-6-15-30-25)28(33)27-20-23-19-24(10-11-26(23)35-27)29(34)13-17-32(18-14-29)21-22-7-3-2-4-8-22/h5-6,9-11,15,19-20,22,34H,2-4,7-8,12-14,16-18,21H2,1H3
• InChIKey: ZORNMDNRTLZBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[1-(cyclohexylmethyl)-4-hydroxypiperidin-4-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(cyclohexylmethyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0076861586
• LogD (pH = 7.4): 1.2007018
• Log P: 3.4731565
• Molar Refractivity: 138.1829 cm^3
• Polarizability: 54.558384 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -6.06
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7