3-(3-methyl-1H-pyrazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 615401
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1n(ccc1C)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCn1ccc(n1)C
• InChI: InChI=1S/C20H28N4O/c1-17-9-14-24(22-17)15-11-20(25)21-19-8-5-12-23(16-19)13-10-18-6-3-2-4-7-18/h2-4,6-7,9,14,19H,5,8,10-13,15-16H2,1H3,(H,21,25)
• InChIKey: LGVCRPYKRRFREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1H-pyrazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(3-methylpyrazol-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(3-methyl-1H-pyrazol-1-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6908811
• LogD (pH = 7.4): 1.0661039
• Log P: 2.1615489
• Molar Refractivity: 111.6537 cm^3
• Polarizability: 38.840008 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: 2.92
• LOG S: -3.93
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7