4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 544724
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(nnn(c1)C1CCN(C(=O)Nc2cc(OC)ccc2)CC1)C(N)(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C18H26N6O2/c1-18(2,19)16-12-24(22-21-16)14-7-9-23(10-8-14)17(25)20-13-5-4-6-15(11-13)26-3/h4-6,11-12,14H,7-10,19H2,1-3H3,(H,20,25)
• InChIKey: KFMSFNGKNKHLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
• Synonyms: 4-[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]-N-(3-methoxyphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.005838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5860225
• LogD (pH = 7.4): -0.10626883
• Log P: 1.2327287
• Molar Refractivity: 111.7941 cm^3
• Polarizability: 38.08631 Å^3
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -2.92
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 4