1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase ID: 561200
• Molecular Formular: C17H31N5O2
• Molecular Mass: 337.46034
• Monoisotopic Mass: 337.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)C(C)(C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C17H31N5O2/c1-17(2,3)16(24)22-8-6-13(7-9-22)15-19-18-14(21(15)5)12-20(4)10-11-23/h13,23H,6-12H2,1-5H3
• InChIKey: BTSFSVBQJSWJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• Synonyms: 2-[({5-[1-(2,2-dimethylpropanoyl)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): -0.7959364
• LogD (pH = 7.4): 0.04440509
• Log P: 0.07858273
• Molar Refractivity: 96.4283 cm^3
• Polarizability: 36.444283 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: 0.77
• LOG S: -2.32
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6