(1-{[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase ID: 760912
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CN)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H26N6O/c1-14-3-4-20-18(9-14)19(10-15(2)23-20)21(28)26-7-5-16(6-8-26)12-27-13-17(11-22)24-25-27/h3-4,9-10,13,16H,5-8,11-12,22H2,1-2H3
• InChIKey: TWWJERXTSOXEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC Traditional name: (1-{[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• Synonyms: 1-[1-({1-[(2,6-dimethylquinolin-4-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.97229135
• LogD (pH = 7.4): 0.69787186
• Log P: 1.5983922
• Molar Refractivity: 120.0344 cm^3
• Polarizability: 42.436943 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -2.64
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4