N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 363569
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: n1n(c(cc1CNC(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1)C)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C22H30N4O4/c1-16-14-18(24-25(16)2)15-23-22(28)17-4-6-19(7-5-17)30-20-8-11-26(12-9-20)21(27)10-13-29-3/h4-7,14,20H,8-13,15H2,1-3H3,(H,23,28)
• InChIKey: MMFGGDJCKBRDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.867771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63972676
• LogD (pH = 7.4): 0.6398474
• Log P: 0.63984895
• Molar Refractivity: 125.5149 cm^3
• Polarizability: 43.38028 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -4.82
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7