N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 440759
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)Cn1nccc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)Cn1cccn1
• InChI: InChI=1S/C22H30N4O4/c1-29-19-8-7-18(20(13-19)30-2)14-23-21(27)9-6-17-5-3-11-25(15-17)22(28)16-26-12-4-10-24-26/h4,7-8,10,12-13,17H,3,5-6,9,11,14-16H2,1-2H3,(H,23,27)
• InChIKey: UNEFJPDUKOWLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.236971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1294848
• LogD (pH = 7.4): 1.1295959
• Log P: 1.1295973
• Molar Refractivity: 124.4005 cm^3
• Polarizability: 43.732468 Å^3
• Polar Surface Area: 85.69 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: 1.49
• LOG S: -3.66
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7