1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 727926
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c1-26-12-9-20(25-26)22(30)27-13-7-19(8-14-27)28-11-4-5-17(16-28)21(29)24-15-18-6-2-3-10-23-18/h2-3,6,9-10,12,17,19H,4-5,7-8,11,13-16H2,1H3,(H,24,29)
• InChIKey: NIMRYHJCVYRDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.098691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0238664
• LogD (pH = 7.4): -1.6484644
• Log P: 0.34577888
• Molar Refractivity: 125.7926 cm^3
• Polarizability: 43.824398 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.65
• LOG S: -0.79
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5