methyl 3-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}benzoate

• ChemBase ID: 325416
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C24H27NO5/c1-16(2)30-21-11-5-7-17(14-21)22(26)20-10-6-12-25(15-20)23(27)18-8-4-9-19(13-18)24(28)29-3/h4-5,7-9,11,13-14,16,20H,6,10,12,15H2,1-3H3
• InChIKey: HVVVMHHBBGJOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}benzoate
• IUPAC Traditional name: methyl 3-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]benzoate
• Synonyms: methyl 3-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242502
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.873684
• LogD (pH = 7.4): 3.8736842
• Log P: 3.8736842
• Molar Refractivity: 114.6307 cm^3
• Polarizability: 43.753597 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.12
• LOG S: -5.09
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5