[1-(1-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 766691
• Molecular Formular: C21H31N7
• Molecular Mass: 381.51774
• Monoisotopic Mass: 381.26409403
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1nc2c(n1CCC(C)C)cccc2
• InChI: InChI=1S/C21H31N7/c1-16(2)7-12-27-20-6-4-3-5-19(20)23-21(27)15-26-10-8-18(9-11-26)28-14-17(13-22)24-25-28/h3-6,14,16,18H,7-13,15,22H2,1-2H3
• InChIKey: XUZDYKCSPRTTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-{[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-(1-{[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: 1-[1-(1-{[1-(3-methylbutyl)-1H-benzimidazol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.223583
• LogD (pH = 7.4): 1.0034347
• Log P: 2.1727684
• Molar Refractivity: 122.8897 cm^3
• Polarizability: 44.444897 Å^3
• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -2.42
• Polar Surface Area: 77.79 Å^2
• Rotatable Bonds: 7