2-(4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 855909
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C25H27NO3/c27-15-16-29-22-12-10-19(11-13-22)17-26-14-4-7-21(18-26)25(28)24-9-3-6-20-5-1-2-8-23(20)24/h1-3,5-6,8-13,21,27H,4,7,14-18H2
• InChIKey: ISLUBIWXNTWZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: {1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3563604
• LogD (pH = 7.4): 3.1297379
• Log P: 4.039603
• Molar Refractivity: 115.8514 cm^3
• Polarizability: 46.19927 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -4.0
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7