1-methyl-4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 660184
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2cn(c(c2)C#N)C)CCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5/c1-14-5-3-7-18-19(14)23-20(22-18)16-6-4-8-25(13-16)12-15-9-17(10-21)24(2)11-15/h3,5,7,9,11,16H,4,6,8,12-13H2,1-2H3,(H,22,23)
• InChIKey: VQTITWYIVKCHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-methyl-4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-methyl-4-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07784041
• LogD (pH = 7.4): 1.9442931
• Log P: 3.342654
• Molar Refractivity: 99.8899 cm^3
• Polarizability: 39.101486 Å^3
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.15
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 3