4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 709357
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H27N5O2/c1-27-16-19(15-26-27)17-28-12-8-22(9-13-28)30-21-4-2-20(3-5-21)23(29)25-14-18-6-10-24-11-7-18/h2-7,10-11,15-16,22H,8-9,12-14,17H2,1H3,(H,25,29)
• InChIKey: VLEAHJHRZDCNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 4-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7957172
• LogD (pH = 7.4): 1.0395112
• Log P: 1.5758309
• Molar Refractivity: 127.9191 cm^3
• Polarizability: 44.375557 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -4.51
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7