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

• ChemBase ID: 667841
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: n1nc(cn1CC1CN(C(=O)NC23CC4CC(C3)CC(C2)C4)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H32N6O/c21-10-18-13-26(24-23-18)12-14-2-1-3-25(11-14)19(27)22-20-7-15-4-16(8-20)6-17(5-15)9-20/h13-17H,1-12,21H2,(H,22,27)
• InChIKey: BQIYCRGXIJBNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.9013 cm^3
• Polarizability: 40.370968 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.932331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6006559
• LogD (pH = 7.4): 0.0644378
• Log P: 0.96486527

供应商提供(Chembridge)

• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.9