1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 705486
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: n1c(n[nH]c1C)CCC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H28N4O3/c1-12-11-21(16(22)4-3-15-18-13(2)19-20-15)8-7-17(12,23)14-5-9-24-10-6-14/h12,14,23H,3-11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1
• InChIKey: IVVQTZKTBMTHKQ-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: (3R*,4R*)-3-methyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1981794
• LogD (pH = 7.4): -0.2051579
• Log P: -0.19738613
• Molar Refractivity: 91.8173 cm^3
• Polarizability: 34.909363 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -2.76
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4