N-{1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase ID: 650901
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCC(=C)C)C)NC(=O)CCOc1ccccc1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C24H34N4O2/c1-19(2)9-10-20(3)27-16-12-21(13-17-27)28-23(11-15-25-28)26-24(29)14-18-30-22-7-5-4-6-8-22/h4-8,11,15,20-21H,1,9-10,12-14,16-18H2,2-3H3,(H,26,29)
• InChIKey: ISJDRXUAKXKNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19454454
• LogD (pH = 7.4): 1.255588
• Log P: 3.6332457
• Molar Refractivity: 132.4098 cm^3
• Polarizability: 46.709454 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -5.88
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 10