5-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 519364
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1)C
• InChI: InChI=1S/C19H28N4O3/c1-18(2)13-23(17(24)16-10-15(11-20)12-21(16)3)5-4-19(18,25)14-22-6-8-26-9-7-22/h10,12,25H,4-9,13-14H2,1-3H3
• InChIKey: ASZOSMLWSSHCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• Synonyms: 5-{[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.928125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8825091
• LogD (pH = 7.4): -0.15905882
• Log P: 0.36454326
• Molar Refractivity: 99.6512 cm^3
• Polarizability: 37.97426 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.8
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3