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

• ChemBase ID: 338031
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1nc(cn1CC1CN(C(=O)NCc2cc(OC)ccc2)CCC1)CN
• Canonical SMILES: COc1cccc(c1)CNC(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C18H26N6O2/c1-26-17-6-2-4-14(8-17)10-20-18(25)23-7-3-5-15(11-23)12-24-13-16(9-19)21-22-24/h2,4,6,8,13,15H,3,5,7,9-12,19H2,1H3,(H,20,25)
• InChIKey: UVWIGEYFOQNRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1252563
• LogD (pH = 7.4): -0.4601667
• Log P: 0.44026068
• Molar Refractivity: 110.3603 cm^3
• Polarizability: 38.096058 Å^3
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -2.31
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 6