3-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperidine-3-carbonyl]pyridine

• ChemBase ID: 502676
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: c1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C24H26N2O3/c1-3-6-17-9-10-21-20(13-17)16(2)23(29-21)24(28)26-12-5-8-19(15-26)22(27)18-7-4-11-25-14-18/h4,7,9-11,13-14,19H,3,5-6,8,12,15H2,1-2H3
• InChIKey: JVCQQVRZQAACPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperidine-3-carbonyl]pyridine
• IUPAC Traditional name: 3-[1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)piperidine-3-carbonyl]pyridine
• Synonyms: {1-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842986
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0243964
• LogD (pH = 7.4): 4.0318317
• Log P: 4.0319276
• Molar Refractivity: 112.8209 cm^3
• Polarizability: 43.828144 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.47
• LOG S: -5.67
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3