1-(2-aminoethyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 758645
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(nnn(c1)CCN)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C17H25N7O/c18-6-10-24-13-15(21-22-24)17(25)20-12-16(14-5-4-7-19-11-14)23-8-2-1-3-9-23/h4-5,7,11,13,16H,1-3,6,8-10,12,18H2,(H,20,25)
• InChIKey: VDIVTQNYWUGDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709184
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.8084865
• LogD (pH = 7.4): -2.3710403
• Log P: 0.11899132
• Molar Refractivity: 107.1583 cm^3
• Polarizability: 36.624863 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.6
• LOG S: -0.35
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 7