N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 465395
• Molecular Formular: C18H32N6O2
• Molecular Mass: 364.48568
• Monoisotopic Mass: 364.25867429
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1nnn(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C18H32N6O2/c1-23(2)18(7-11-26-12-8-18)14-20-17(25)16-13-24(22-21-16)10-6-15-5-3-4-9-19-15/h13,15,19H,3-12,14H2,1-2H3,(H,20,25)
• InChIKey: XQMCRIOAPXRZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.731457
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.4939356
• LogD (pH = 7.4): -4.5362883
• Log P: -0.18389274
• Molar Refractivity: 112.7077 cm^3
• Polarizability: 38.957237 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.49
• LOG S: -2.75
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 7