(3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

• ChemBase ID: 552521
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: c1(n(cnn1)C)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1nncn1C
• InChI: InChI=1S/C14H24N4O/c1-11-8-18(9-13-16-15-10-17(13)2)7-6-14(11,19)12-4-3-5-12/h10-12,19H,3-9H2,1-2H3/t11-,14+/m1/s1
• InChIKey: IZFNQQJCPUNDOH-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4385803
• LogD (pH = 7.4): -0.069075294
• Log P: 0.07886122
• Molar Refractivity: 76.5687 cm^3
• Polarizability: 28.971468 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -0.77
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3