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

• ChemBase ID: 759278
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2[nH]cc(c2)C)CCC1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4O/c1-12-9-16(19-10-12)18(23)22-8-4-5-13(11-22)17-20-14-6-2-3-7-15(14)21-17/h2-3,6-7,9-10,13,19H,4-5,8,11H2,1H3,(H,20,21)
• InChIKey: YUARWEYBUSPDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4208992
• LogD (pH = 7.4): 2.6162305
• Log P: 2.6194775
• Molar Refractivity: 89.6007 cm^3
• Polarizability: 35.03119 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