3-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase ID: 559079
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H32N4O3/c1-4-26-16-19(17(2)24-26)15-25-11-8-20(9-12-25)29-21-7-5-6-18(14-21)22(27)23-10-13-28-3/h5-7,14,16,20H,4,8-13,15H2,1-3H3,(H,23,27)
• InChIKey: AXVOGXMKGLXZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-({1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• Synonyms: 3-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.56998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.84021795
• LogD (pH = 7.4): 0.90627503
• Log P: 1.5102328
• Molar Refractivity: 125.847 cm^3
• Polarizability: 43.66699 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.83
• LOG S: -4.44
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7