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

• ChemBase ID: 818511
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4O/c1-12-5-2-7-14-16(12)21-17(20-14)13-6-4-10-22(11-13)18(23)15-8-3-9-19-15/h2-3,5,7-9,13,19H,4,6,10-11H2,1H3,(H,20,21)
• InChIKey: OHYWIHZQIYWAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.224767
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2777479
• LogD (pH = 7.4): 2.6126714
• Log P: 2.6194775
• Molar Refractivity: 89.6007 cm^3
• Polarizability: 35.031693 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.89
• LOG S: -2.21
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2