2-({[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 865918
• Molecular Formular: C20H35N5O2
• Molecular Mass: 377.5242
• Monoisotopic Mass: 377.27907539
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCCC2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C1CCCCCC1)C
• InChI: InChI=1S/C20H35N5O2/c1-23(13-14-26)15-18-21-22-19(24(18)2)16-9-11-25(12-10-16)20(27)17-7-5-3-4-6-8-17/h16-17,26H,3-15H2,1-2H3
• InChIKey: VLKPJUXCKWYMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[5-(1-cycloheptanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({5-[1-(cycloheptylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.037403423
• LogD (pH = 7.4): 0.80293953
• Log P: 0.8371172
• Molar Refractivity: 108.5291 cm^3
• Polarizability: 41.234562 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.81
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6