3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 675317
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)28-20-8-4-6-18(12-20)22(27)19-7-5-11-25(15-19)21(26)10-9-17-13-23-24(3)14-17/h4,6,8,12-14,16,19H,5,7,9-11,15H2,1-3H3
• InChIKey: OLEOXKOJHPTLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• Synonyms: (3-isopropoxyphenyl){1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.246956
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7226977
• LogD (pH = 7.4): 2.7228
• Log P: 2.7228012
• Molar Refractivity: 120.1612 cm^3
• Polarizability: 41.798416 Å^3
• Polar Surface Area: 64.43 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: 2.36
• LOG S: -4.36
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6