3-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 711554
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O/c1-24-19-8-3-2-7-18(19)23-20(24)14-25-10-9-16(13-25)11-15-5-4-6-17(12-15)21(22)26/h2-8,12,16H,9-11,13-14H2,1H3,(H2,22,26)
• InChIKey: XYVXLCUGBYGDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.043902725
• LogD (pH = 7.4): 1.8156638
• Log P: 2.6975265
• Molar Refractivity: 103.5219 cm^3
• Polarizability: 40.62631 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.49
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5