N-[(3-methylphenyl)methyl]-5-(piperazine-1-carbonyl)-1-propyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 858503
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)N1CCNCC1)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)N1CCNCC1
• InChI: InChI=1S/C23H29N5O/c1-3-11-28-21-8-7-19(22(29)27-12-9-24-10-13-27)15-20(21)26-23(28)25-16-18-6-4-5-17(2)14-18/h4-8,14-15,24H,3,9-13,16H2,1-2H3,(H,25,26)
• InChIKey: SHVBQDBTERUQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-5-(piperazine-1-carbonyl)-1-propyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-5-(piperazine-1-carbonyl)-1-propyl-1,3-benzodiazol-2-amine
• Synonyms: N-(3-methylbenzyl)-5-(piperazin-1-ylcarbonyl)-1-propyl-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7090047
• LogD (pH = 7.4): 2.9449177
• Log P: 3.5194972
• Molar Refractivity: 118.0859 cm^3
• Polarizability: 45.438965 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -4.63
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6