N-[2-(1H-pyrazol-1-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 530781
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: N1(CC(C(=O)NCCn2nccc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1cccn1
• InChI: InChI=1S/C22H32N6O/c29-22(24-10-15-28-12-3-9-25-28)20-5-2-11-27(18-20)21-6-13-26(14-7-21)17-19-4-1-8-23-16-19/h1,3-4,8-9,12,16,20-21H,2,5-7,10-11,13-15,17-18H2,(H,24,29)
• InChIKey: LIAOUJCQQGHLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.640916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.983539
• LogD (pH = 7.4): -2.117909
• Log P: 0.59910876
• Molar Refractivity: 125.8341 cm^3
• Polarizability: 44.414593 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: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -1.11
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7