3-(2-methoxybenzoyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine

• ChemBase ID: 373464
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C23H25NO4/c1-3-14-28-19-10-6-8-17(15-19)23(26)24-13-7-9-18(16-24)22(25)20-11-4-5-12-21(20)27-2/h3-6,8,10-12,15,18H,1,7,9,13-14,16H2,2H3
• InChIKey: PLZWWKMTTAHABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxybenzoyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(2-methoxybenzoyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine
• Synonyms: {1-[3-(allyloxy)benzoyl]-3-piperidinyl}(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92096
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6704025
• LogD (pH = 7.4): 3.6704028
• Log P: 3.6704028
• Molar Refractivity: 109.0639 cm^3
• Polarizability: 41.603767 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -4.41
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6