2-(3-methyl-1H-pyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 852769
• Molecular Formular: C25H36N4O2
• Molecular Mass: 424.57894
• Monoisotopic Mass: 424.28382641
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)Cn1ccc(n1)C
• InChI: InChI=1S/C25H36N4O2/c1-20-6-3-4-7-23(20)17-27-12-10-22(11-13-27)16-28(18-24-8-5-15-31-24)25(30)19-29-14-9-21(2)26-29/h3-4,6-7,9,14,22,24H,5,8,10-13,15-19H2,1-2H3
• InChIKey: SHRRGLBFMLNQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-pyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4985805
• LogD (pH = 7.4): 0.9865474
• Log P: 2.7947593
• Molar Refractivity: 135.4307 cm^3
• Polarizability: 48.005825 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.94
• LOG S: -3.67
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8