N-(3,5-dimethoxyphenyl)-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 352018
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)CCc2c[nH]nc2)cc(c1)OC
• InChI: InChI=1S/C22H30N4O4/c1-29-19-10-18(11-20(12-19)30-2)25-21(27)7-5-16-4-3-9-26(15-16)22(28)8-6-17-13-23-24-14-17/h10-14,16H,3-9,15H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: YLIIMIHEHPTBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Log P: 1.9033501
• Molar Refractivity: 115.9543 cm^3
• Polarizability: 43.72354 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.381586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9032073
• LogD (pH = 7.4): 1.903348

供应商提供(Chembridge)

• Log P: 1.03
• LOG S: -4.53
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2