N-(3-methylphenyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}propanamide

• ChemBase ID: 491115
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1n(ccc1)CCCN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C21H30N4O/c1-18-5-2-6-20(17-18)23-21(26)8-7-19-9-15-24(16-10-19)12-4-14-25-13-3-11-22-25/h2-3,5-6,11,13,17,19H,4,7-10,12,14-16H2,1H3,(H,23,26)
• InChIKey: FHPZSGPYOQIEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methylphenyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28915042
• LogD (pH = 7.4): 0.854577
• Log P: 3.1337142
• Molar Refractivity: 118.7224 cm^3
• Polarizability: 40.67217 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.92
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8