2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase ID: 317072
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(nc(cc1C)C)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-17-14-18(2)25(23-17)16-21(26)22-20-11-7-13-24(15-20)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,14,20H,6-7,10-13,15-16H2,1-2H3,(H,22,26)
• InChIKey: WJROPYLYJCGDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38316077
• LogD (pH = 7.4): 1.3519095
• Log P: 2.5686662
• Molar Refractivity: 116.705 cm^3
• Polarizability: 40.60404 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -4.68
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7