1-(2-{4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 570556
• Molecular Formular: C18H31N7O
• Molecular Mass: 361.48504
• Monoisotopic Mass: 361.25900865
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C18H31N7O/c1-15-4-2-3-7-25(15)16-12-23(13-16)18(26)17-14-24(21-20-17)11-10-22-8-5-19-6-9-22/h14-16,19H,2-13H2,1H3
• InChIKey: QJGOVKYOPAMMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: 1-[2-(4-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.8905835
• LogD (pH = 7.4): -1.8875567
• Log P: 0.36061674
• Molar Refractivity: 112.8738 cm^3
• Polarizability: 39.052254 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.92
• LOG S: -2.36
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 5