N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 512787
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n1[nH]c2c(c1CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1)CCC2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H28N4O2/c27-21-12-11-17(15-26(21)13-5-8-16-6-2-1-3-7-16)22(28)23-14-20-18-9-4-10-19(18)24-25-20/h1-3,6-7,17H,4-5,8-15H2,(H,23,28)(H,24,25)
• InChIKey: MYUPEQSJIQKAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(3-phenylpropyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2235193
• LogD (pH = 7.4): 2.2236307
• Log P: 2.223632
• Molar Refractivity: 109.2195 cm^3
• Polarizability: 41.47173 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -4.25
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7