1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 476709
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCn2nccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCCn1cccn1
• InChI: InChI=1S/C23H34N6O/c1-19-4-2-5-21(26-19)18-27-13-8-22(9-14-27)28-15-6-20(7-16-28)23(30)24-11-17-29-12-3-10-25-29/h2-5,10,12,20,22H,6-9,11,13-18H2,1H3,(H,24,30)
• InChIKey: CTBVEANTEMWNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1'-[(6-methyl-2-pyridinyl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.632015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3597198
• LogD (pH = 7.4): -1.7470571
• Log P: 0.65604335
• Molar Refractivity: 130.0574 cm^3
• Polarizability: 46.180874 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -2.95
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7