1-{3,5-dimethyl-4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 447143
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)C)C(=O)C
• InChI: InChI=1S/C22H26N4O2/c1-12-6-5-7-17-19(12)25-21(24-17)16-8-10-26(11-9-16)22(28)18-13(2)20(15(4)27)23-14(18)3/h5-7,16,23H,8-11H2,1-4H3,(H,24,25)
• InChIKey: ZOGQLILIPQLTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-dimethyl-4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• Synonyms: 1-(3,5-dimethyl-4-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

CALCULATED PROPERTIES

JChem

• Log P: 2.7342002
• Molar Refractivity: 110.3484 cm^3
• Polarizability: 42.29207 Å^3
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.055061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3787537
• LogD (pH = 7.4): 2.7269742

供应商提供(Chembridge)

• Log P: 2.54
• LOG S: -4.13
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2