2-methyl-4-{4-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase ID: 527250
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H27NO3/c1-28(2,32)16-15-20-9-11-22(12-10-20)27(31)29-17-5-8-25(19-29)26(30)24-14-13-21-6-3-4-7-23(21)18-24/h3-4,6-7,9-14,18,25,32H,5,8,17,19H2,1-2H3
• InChIKey: FRIUOADZQGBFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• Synonyms: {1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.647618
• LogD (pH = 7.4): 4.647618
• Log P: 4.6476183
• Molar Refractivity: 124.9298 cm^3
• Polarizability: 49.38344 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -7.54
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5