4-methyl-2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 573254
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2n(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H22N4O/c1-13-6-3-8-15-17(13)21-18(20-15)14-7-4-11-23(12-14)19(24)16-9-5-10-22(16)2/h3,5-6,8-10,14H,4,7,11-12H2,1-2H3,(H,20,21)
• InChIKey: WEWBEFOHKGPNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5014238
• LogD (pH = 7.4): 2.8363478
• Log P: 2.8431535
• Molar Refractivity: 94.4974 cm^3
• Polarizability: 36.793438 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.35
• LOG S: -2.7
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2