3-methyl-N-(1-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase ID: 336597
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)13-21(27)24-20-7-10-23-26(20)19-8-11-25(12-9-19)22(28)15-18-6-4-5-17(3)14-18/h4-7,10,14,16,19H,8-9,11-13,15H2,1-3H3,(H,24,27)
• InChIKey: BEDDHFDDOUUBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(1-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC Traditional name: 3-methyl-N-(2-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• Synonyms: 3-methyl-N-(1-{1-[(3-methylphenyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.761618
• LogD (pH = 7.4): 2.7616913
• Log P: 2.7616925
• Molar Refractivity: 122.3396 cm^3
• Polarizability: 42.269554 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -6.25
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5