2-(4-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 595708
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c1(N2CCC(NC(CCn3nccc3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(CCn1cccn1)C
• InChI: InChI=1S/C18H24N6/c1-15(5-13-24-10-3-9-21-24)22-17-6-11-23(12-7-17)18-16(14-19)4-2-8-20-18/h2-4,8-10,15,17,22H,5-7,11-13H2,1H3
• InChIKey: INXCBBSRTXEAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{[4-(pyrazol-1-yl)butan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5715545
• LogD (pH = 7.4): -1.2014804
• Log P: 1.6640449
• Molar Refractivity: 106.7978 cm^3
• Polarizability: 36.09613 Å^3
• Polar Surface Area: 69.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -1.95
• Polar Surface Area: 69.77 Å^2
• Rotatable Bonds: 6