3-(4-methoxy-3,5-dimethylbenzoyl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine

• ChemBase ID: 359296
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H27NO5/c1-13-10-17(11-14(2)19(13)25-4)18(23)16-6-5-7-22(12-16)21(24)20-15(3)26-8-9-27-20/h10-11,16H,5-9,12H2,1-4H3
• InChIKey: VJGSNRKFEXTPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine
• Synonyms: (4-methoxy-3,5-dimethylphenyl){1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.62632
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.043184
• LogD (pH = 7.4): 2.0431845
• Log P: 2.0431845
• Molar Refractivity: 104.7952 cm^3
• Polarizability: 39.441536 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.01
• LOG S: -4.0
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3