N-{1-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 755497
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)OC)OC)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C22H30N4O4/c1-15(2)13-21(27)24-20-7-10-23-26(20)17-8-11-25(12-9-17)22(28)16-5-6-18(29-3)19(14-16)30-4/h5-7,10,14-15,17H,8-9,11-13H2,1-4H3,(H,24,27)
• InChIKey: HIQWZGPGZAPJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(3,4-dimethoxybenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9526885
• LogD (pH = 7.4): 1.952762
• Log P: 1.9527632
• Molar Refractivity: 126.1734 cm^3
• Polarizability: 43.514065 Å^3
• Polar Surface Area: 85.69 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: 1.51
• LOG S: -5.72
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4