1-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase ID: 495177
• Molecular Formular: C26H29NO3
• Molecular Mass: 403.51336
• Monoisotopic Mass: 403.21474379
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C26H29NO3/c1-4-8-20-11-12-23-22(17-20)18(2)24(30-23)25(29)27-15-13-26(14-16-27,19(3)28)21-9-6-5-7-10-21/h5-7,9-12,17H,4,8,13-16H2,1-3H3
• InChIKey: WWIYSKQNSYVXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• Synonyms: 1-{1-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.935661
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.358897
• LogD (pH = 7.4): 5.358897
• Log P: 5.358897
• Molar Refractivity: 119.4618 cm^3
• Polarizability: 46.601936 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.51
• LOG S: -6.14
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3