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

• ChemBase ID: 506432
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1nc(cn1CC1CN(C(=O)NCCc2ccc(cc2)OC)CCC1)CN
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C19H28N6O2/c1-27-18-6-4-15(5-7-18)8-9-21-19(26)24-10-2-3-16(12-24)13-25-14-17(11-20)22-23-25/h4-7,14,16H,2-3,8-13,20H2,1H3,(H,21,26)
• InChIKey: LCSLLTYNIMAEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.96312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8365952
• LogD (pH = 7.4): -0.17150551
• Log P: 0.7289219
• Molar Refractivity: 115.1153 cm^3
• Polarizability: 39.935627 Å^3
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.64
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 7