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

• ChemBase ID: 479363
• Molecular Formular: C20H31N5
• Molecular Mass: 341.49364
• Monoisotopic Mass: 341.25794602
• SMILES: c1(nnn(c1)C1CCN(Cc2c(cc(cc2C)C)C)CC1)C(N)(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CN1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H31N5/c1-14-10-15(2)18(16(3)11-14)12-24-8-6-17(7-9-24)25-13-19(22-23-25)20(4,5)21/h10-11,13,17H,6-9,12,21H2,1-5H3
• InChIKey: BNIOAWMSPWTAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC Traditional name: 2-(1-{1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• Synonyms: (1-{1-[1-(mesitylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5619807
• LogD (pH = 7.4): 0.4229688
• Log P: 3.5205438
• Molar Refractivity: 115.6641 cm^3
• Polarizability: 39.97232 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -2.71
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4