ethyl 4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 643119
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H29N3O4/c1-4-28-22(27)20-18(12-23-24-20)14-25-10-6-8-17(13-25)21(26)16-7-5-9-19(11-16)29-15(2)3/h5,7,9,11-12,15,17H,4,6,8,10,13-14H2,1-3H3,(H,23,24)
• InChIKey: SOBHAAUVASPMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2548394
• LogD (pH = 7.4): 3.3021379
• Log P: 3.3639307
• Molar Refractivity: 112.3656 cm^3
• Polarizability: 42.953007 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.2
• LOG S: -3.8
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 6