1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 691414
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)OC)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C24H31NO4/c1-17(2)29-21-9-5-7-19(14-21)24(26)20-8-6-12-25(16-20)15-18-10-11-22(27-3)23(13-18)28-4/h5,7,9-11,13-14,17,20H,6,8,12,15-16H2,1-4H3
• InChIKey: NKQHOMVFEXOFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-isopropoxybenzoyl)piperidine
• Synonyms: [1-(3,4-dimethoxybenzyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.347063
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0546272
• LogD (pH = 7.4): 3.7483165
• Log P: 4.198269
• Molar Refractivity: 115.2027 cm^3
• Polarizability: 44.898064 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.85
• LOG S: -3.61
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5