2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase ID: 741936
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2nccc(C#N)c2)CCC1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H25N7O/c1-24-18(14-25-7-9-27-10-8-25)22-23-19(24)16-3-2-6-26(13-16)17-11-15(12-20)4-5-21-17/h4-5,11,16H,2-3,6-10,13-14H2,1H3
• InChIKey: WQZPQMIFXFOWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• Synonyms: 2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.7288521
• LogD (pH = 7.4): 0.8026364
• Log P: 0.8036625
• Molar Refractivity: 105.4596 cm^3
• Polarizability: 38.80501 Å^3
• Polar Surface Area: 83.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.42
• LOG S: -1.5
• Polar Surface Area: 83.1 Å^2
• Rotatable Bonds: 4