1-(3-ethynylbenzoyl)-3-(4-methoxy-2-methylbenzoyl)piperidine

• ChemBase ID: 516834
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C23H23NO3/c1-4-17-7-5-8-18(14-17)23(26)24-12-6-9-19(15-24)22(25)21-11-10-20(27-3)13-16(21)2/h1,5,7-8,10-11,13-14,19H,6,9,12,15H2,2-3H3
• InChIKey: YIYVIZAEOFTSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethynylbenzoyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• IUPAC Traditional name: 1-(3-ethynylbenzoyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• Synonyms: [1-(3-ethynylbenzoyl)-3-piperidinyl](4-methoxy-2-methylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.67542
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7610807
• LogD (pH = 7.4): 3.7610807
• Log P: 3.7610807
• Molar Refractivity: 103.6515 cm^3
• Polarizability: 39.983234 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.95
• LOG S: -5.05
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4