1-(1H-imidazol-2-ylmethyl)-4-{4-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase ID: 413444
• Molecular Formular: C18H29N7
• Molecular Mass: 343.46976
• Monoisotopic Mass: 343.24844396
• SMILES: n1n(cc(n1)CN1C(C)CCCC1)C1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: CC1CCCCN1Cc1nnn(c1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H29N7/c1-15-4-2-3-9-24(15)12-16-13-25(22-21-16)17-5-10-23(11-6-17)14-18-19-7-8-20-18/h7-8,13,15,17H,2-6,9-12,14H2,1H3,(H,19,20)
• InChIKey: KQXUPUUCPHDITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-{4-[(2-methylpiperidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-{4-[(2-methylpiperidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 1-({1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.15622
• LogD (pH = 7.4): 0.59123963
• Log P: 1.0160155
• Molar Refractivity: 110.2452 cm^3
• Polarizability: 38.118694 Å^3
• Polar Surface Area: 65.87 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: 0.69
• LOG S: -1.29
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 5