2-(2-methoxyphenoxy)-N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 574073
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1)C(C)C
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H32N4O3/c1-17(2)26-15-19(12-24-26)14-25-10-6-7-18(13-25)11-23-22(27)16-29-21-9-5-4-8-20(21)28-3/h4-5,8-9,12,15,17-18H,6-7,10-11,13-14,16H2,1-3H3,(H,23,27)
• InChIKey: KGSIPHUYPVTXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-({1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50201005
• LogD (pH = 7.4): 1.2664224
• Log P: 2.0073
• Molar Refractivity: 124.6416 cm^3
• Polarizability: 43.949196 Å^3
• Polar Surface Area: 68.62 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: 1.98
• LOG S: -3.35
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7