1-[(3-methylpyridin-2-yl)methyl]-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase ID: 357805
• Molecular Formular: C21H31N7O
• Molecular Mass: 397.51714
• Monoisotopic Mass: 397.25900865
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H31N7O/c1-18-6-5-7-22-19(18)16-26-10-13-27(14-11-26)21(29)20-17-28(24-23-20)15-12-25-8-3-2-4-9-25/h5-7,17H,2-4,8-16H2,1H3
• InChIKey: OWKQIBPNAJYPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7813807
• LogD (pH = 7.4): 0.3066076
• Log P: 1.521897
• Molar Refractivity: 125.0041 cm^3
• Polarizability: 43.180813 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.13
• LOG S: -1.51
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6