N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase ID: 413087
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1(N2CCCC2)CCCC1
• Canonical SMILES: Cn1c(CNC(=O)C2(CCCC2)N2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C19H26N4O/c1-22-16-9-3-2-8-15(16)21-17(22)14-20-18(24)19(10-4-5-11-19)23-12-6-7-13-23/h2-3,8-9H,4-7,10-14H2,1H3,(H,20,24)
• InChIKey: HOZQGOBEWBFOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• Synonyms: N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.391146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6876836
• LogD (pH = 7.4): 1.0801554
• Log P: 2.3811066
• Molar Refractivity: 94.5324 cm^3
• Polarizability: 37.952213 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.88