(3S,4R)-3-ethyl-4-methyl-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-ol

• ChemBase ID: 738190
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1nc2c(n1C)ccc(C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC)c2
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H22N4O2/c1-4-12-10-20(8-7-16(12,2)22)15(21)11-5-6-14-13(9-11)17-18-19(14)3/h5-6,9,12,22H,4,7-8,10H2,1-3H3/t12-,16+/m0/s1
• InChIKey: VOEVNUKELKETAS-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-4-methyl-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-4-methyl-1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-4-methyl-1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2454782
• LogD (pH = 7.4): 1.2454791
• Log P: 1.2454791
• Molar Refractivity: 95.5258 cm^3
• Polarizability: 32.98819 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.11
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2