1-(3-methylpyridin-2-yl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase ID: 533171
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H27N7O/c1-15-4-2-7-21-18(15)24-8-10-25(11-9-24)19(27)17-14-26(23-22-17)13-16-5-3-6-20-12-16/h2,4,7,14,16,20H,3,5-6,8-13H2,1H3
• InChIKey: NCHZRNGEZCNKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)-4-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• Synonyms: 1-(3-methylpyridin-2-yl)-4-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9117508
• LogD (pH = 7.4): -1.3968633
• Log P: 1.4784347
• Molar Refractivity: 116.4402 cm^3
• Polarizability: 39.12692 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: -2.79
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4