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

• ChemBase ID: 461510
• Molecular Formular: C27H27NO2
• Molecular Mass: 397.50878
• Monoisotopic Mass: 397.20417911
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2ccc(C#CCCO)cc2)CCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C27H27NO2/c29-18-4-3-7-21-13-15-22(16-14-21)19-28-17-6-10-24(20-28)27(30)26-12-5-9-23-8-1-2-11-25(23)26/h1-2,5,8-9,11-16,24,29H,4,6,10,17-20H2
• InChIKey: XNZBLSFJUPXOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0934527
• LogD (pH = 7.4): 3.8587742
• Log P: 4.882532
• Molar Refractivity: 120.2987 cm^3
• Polarizability: 48.142838 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.65
• LOG S: -5.36
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7