N-(3,5-dimethoxyphenyl)-3-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 717318
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)Cn2ccc(n2)C)cc(c1)OC
• InChI: InChI=1S/C22H30N4O4/c1-16-8-10-26(24-16)15-22(28)25-9-4-5-17(14-25)6-7-21(27)23-18-11-19(29-2)13-20(12-18)30-3/h8,10-13,17H,4-7,9,14-15H2,1-3H3,(H,23,27)
• InChIKey: SYXSGFHPWXNFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5531771
• LogD (pH = 7.4): 1.5540512
• Log P: 1.5540627
• Molar Refractivity: 125.9378 cm^3
• Polarizability: 43.64599 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -4.89
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6