2-(3-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 457980
• Molecular Formular: C27H29NO3
• Molecular Mass: 415.52406
• Monoisotopic Mass: 415.21474379
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C27H29NO3/c29-14-15-31-23-7-1-4-19(16-23)17-28-13-3-6-22(18-28)27(30)25-12-11-21-10-9-20-5-2-8-24(25)26(20)21/h1-2,4-5,7-8,11-12,16,22,29H,3,6,9-10,13-15,17-18H2
• InChIKey: KEZBBIXDDVKHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9112271
• LogD (pH = 7.4): 3.6843014
• Log P: 4.6027203
• Molar Refractivity: 124.1316 cm^3
• Polarizability: 48.989307 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: 4.81
• LOG S: -4.53
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7