5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 841503
• Molecular Formular: C30H33N3O3
• Molecular Mass: 483.60132
• Monoisotopic Mass: 483.25219193
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc(ccc3)C)CC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C30H33N3O3/c1-22-6-5-7-23(18-22)21-33-16-12-30(35,13-17-33)25-9-10-27-24(19-25)20-28(36-27)29(34)32(2)15-11-26-8-3-4-14-31-26/h3-10,14,18-20,35H,11-13,15-17,21H2,1-2H3
• InChIKey: JBRBCPXCDHRAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 5-[4-hydroxy-1-(3-methylbenzyl)-4-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -6.11

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.916959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43836135
• LogD (pH = 7.4): 2.1411717
• Log P: 3.5967677
• Molar Refractivity: 142.0917 cm^3
• Polarizability: 55.605118 Å^3
• Polar Surface Area: 69.81 Å^2