3-(4-methoxyphenyl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 551328
• Molecular Formular: C26H27NO3
• Molecular Mass: 401.49748
• Monoisotopic Mass: 401.19909373
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27NO3/c1-30-24-13-8-19(9-14-24)10-15-25(28)27-16-4-7-23(18-27)26(29)22-12-11-20-5-2-3-6-21(20)17-22/h2-3,5-6,8-9,11-14,17,23H,4,7,10,15-16,18H2,1H3
• InChIKey: LFSZZUOXXRMKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(4-methoxyphenyl)propanoyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.318542
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.511035
• LogD (pH = 7.4): 4.511035
• Log P: 4.511035
• Molar Refractivity: 118.5406 cm^3
• Polarizability: 47.09025 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.51
• LOG S: -5.1
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5