2-(dimethylamino)-2-(2-methylphenyl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 513645
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C21H30N4O/c1-17-7-4-5-8-19(17)20(23(2)3)21(26)24-14-9-18(10-15-24)11-16-25-13-6-12-22-25/h4-8,12-13,18,20H,9-11,14-16H2,1-3H3
• InChIKey: KIVCZIZXSNCJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-methylphenyl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-methylphenyl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: N,N-dimethyl-1-(2-methylphenyl)-2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8798025
• LogD (pH = 7.4): 2.4964335
• Log P: 2.8233714
• Molar Refractivity: 117.0078 cm^3
• Polarizability: 40.679478 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -4.46
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6