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

• ChemBase ID: 721552
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(cc2)C)CCC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C17H24N6O/c1-13-5-6-15(8-19-13)17(24)22-7-3-4-14(10-22)11-23-12-16(9-18-2)20-21-23/h5-6,8,12,14,18H,3-4,7,9-11H2,1-2H3
• InChIKey: AXKXCFPHJNHTMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-{[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC Traditional name: methyl[(1-{[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• Synonyms: N-methyl-1-[1-({1-[(6-methylpyridin-3-yl)carbonyl]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): -2.3150856
• LogD (pH = 7.4): -0.55251557
• Log P: 0.18378088
• Molar Refractivity: 103.5908 cm^3
• Polarizability: 35.09079 Å^3
• Polar Surface Area: 75.94 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: -0.67
• LOG S: -2.33
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5