1-{2-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase ID: 641105
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(nn(cc1)C)C1N(C(=O)CN2CCC(C(=O)N)CC2)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H27N5O2/c1-20-9-7-14(19-20)15-4-2-3-8-22(15)16(23)12-21-10-5-13(6-11-21)17(18)24/h7,9,13,15H,2-6,8,10-12H2,1H3,(H2,18,24)
• InChIKey: ASEQQINOINMLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• Synonyms: 1-{2-[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]-2-oxoethyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.964805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1073554
• LogD (pH = 7.4): -0.47558075
• Log P: -0.1291422
• Molar Refractivity: 102.7735 cm^3
• Polarizability: 35.343525 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.58
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4