3-(1-methylpiperidin-2-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide

• ChemBase ID: 597552
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1c(n[nH]c1CNC(=O)CCC1N(C)CCCC1)c1ccncc1
• Canonical SMILES: O=C(NCc1[nH]nc(n1)c1ccncc1)CCC1CCCCN1C
• InChI: InChI=1S/C17H24N6O/c1-23-11-3-2-4-14(23)5-6-16(24)19-12-15-20-17(22-21-15)13-7-9-18-10-8-13/h7-10,14H,2-6,11-12H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: YGAGUZDTUSNTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7566633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2928019
• LogD (pH = 7.4): -0.95939225
• Log P: -0.4622652
• Molar Refractivity: 104.1135 cm^3
• Polarizability: 36.052895 Å^3
• Polar Surface Area: 86.8 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: 0.68
• LOG S: -2.18
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6