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

• ChemBase ID: 713362
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1(CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)C(CCn1nccc1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(CCn1cccn1)C
• InChI: InChI=1S/C22H32N4O3/c1-18(7-15-26-12-4-10-24-26)25-13-8-20(9-14-25)29-21-6-3-5-19(17-21)22(27)23-11-16-28-2/h3-6,10,12,17-18,20H,7-9,11,13-16H2,1-2H3,(H,23,27)
• InChIKey: CKMDNKKWHHFTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569982
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6917193
• LogD (pH = 7.4): -0.17196926
• Log P: 1.5758373
• Molar Refractivity: 125.2675 cm^3
• Polarizability: 43.7506 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.82
• LOG S: -4.05
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9