N-(1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 435844
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H30N4O4/c1-28-18-7-6-16(20(29-2)21(18)30-3)14-25-12-9-17(10-13-25)26-19(8-11-23-26)24-22(27)15-4-5-15/h6-8,11,15,17H,4-5,9-10,12-14H2,1-3H3,(H,24,27)
• InChIKey: PDRDUXRRNADGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.36259866
• LogD (pH = 7.4): 1.3327568
• Log P: 1.7861689
• Molar Refractivity: 125.9302 cm^3
• Polarizability: 43.907326 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.18
• LOG S: -4.69
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5