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

• ChemBase ID: 625475
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(c2c(C(=O)N3CC(Cn4nnc(c4)CN)CCC3)cccc2)n(ccn1)C
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C20H25N7O/c1-25-10-8-22-19(25)17-6-2-3-7-18(17)20(28)26-9-4-5-15(12-26)13-27-14-16(11-21)23-24-27/h2-3,6-8,10,14-15H,4-5,9,11-13,21H2,1H3
• InChIKey: FDDUQQVZBPPKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0902247
• LogD (pH = 7.4): 0.053040292
• Log P: 0.96747905
• Molar Refractivity: 129.3347 cm^3
• Polarizability: 41.216087 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -3.29
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 5