1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 666521
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: c1(c(nn(c1)C)C)CN1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cn(nc1C)C)NCc1ccccn1
• InChI: InChI=1S/C23H34N6O/c1-18-20(15-27(2)26-18)16-28-12-8-22(9-13-28)29-11-5-6-19(17-29)23(30)25-14-21-7-3-4-10-24-21/h3-4,7,10,15,19,22H,5-6,8-9,11-14,16-17H2,1-2H3,(H,25,30)
• InChIKey: VJXABSAVUGLKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3227825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9063618
• LogD (pH = 7.4): -1.9375812
• Log P: 0.73470306
• Molar Refractivity: 130.427 cm^3
• Polarizability: 46.092842 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -2.48
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6