N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 562705
• Molecular Formular: C25H36N4O3
• Molecular Mass: 440.57834
• Monoisotopic Mass: 440.27874103
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C25H36N4O3/c1-31-22-11-5-6-12-23(22)32-18-24(30)26-14-19-8-7-13-29(16-19)17-21-15-27-28-25(21)20-9-3-2-4-10-20/h5-6,11-12,15,19-20H,2-4,7-10,13-14,16-18H2,1H3,(H,26,30)(H,27,28)
• InChIKey: AUMCAURRWMBFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.551515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61601096
• LogD (pH = 7.4): 2.3863976
• Log P: 3.355113
• Molar Refractivity: 126.0519 cm^3
• Polarizability: 48.743954 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -4.02
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8