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

• ChemBase ID: 570941
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Nc2cc(OC)ccc2)CC1)C(N)(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H28N6O2/c1-19(2,20)17-13-25(23-22-17)12-14-7-9-24(10-8-14)18(26)21-15-5-4-6-16(11-15)27-3/h4-6,11,13-14H,7-10,12,20H2,1-3H3,(H,21,26)
• InChIKey: HMPGUTAMLZDUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1263851
• LogD (pH = 7.4): 0.35201252
• Log P: 1.6933295
• Molar Refractivity: 116.6121 cm^3
• Polarizability: 39.84542 Å^3
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -2.24
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 5