3-(naphthalene-1-carbonyl)-1-(3,4,5-trimethoxybenzoyl)piperidine

• ChemBase ID: 531606
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H27NO5/c1-30-22-14-19(15-23(31-2)25(22)32-3)26(29)27-13-7-10-18(16-27)24(28)21-12-6-9-17-8-4-5-11-20(17)21/h4-6,8-9,11-12,14-15,18H,7,10,13,16H2,1-3H3
• InChIKey: CJKHKVDAEFDPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-1-carbonyl)-1-(3,4,5-trimethoxybenzoyl)piperidine
• IUPAC Traditional name: 3-(naphthalene-1-carbonyl)-1-(3,4,5-trimethoxybenzoyl)piperidine
• Synonyms: 1-naphthyl[1-(3,4,5-trimethoxybenzoyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176609
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7709582
• LogD (pH = 7.4): 3.7709584
• Log P: 3.7709584
• Molar Refractivity: 122.8146 cm^3
• Polarizability: 48.1879 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.63
• LOG S: -4.51
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3