(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 787911
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H27N3O2/c1-11-9-18(7-5-15(11,19)6-8-20-4)10-14-12(2)16-17-13(14)3/h11,19H,5-10H2,1-4H3,(H,16,17)/t11-,15-/m1/s1
• InChIKey: JAVAXBHMOMKBNH-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6904104
• LogD (pH = 7.4): -0.9651405
• Log P: 0.28389415
• Molar Refractivity: 81.9685 cm^3
• Polarizability: 31.183504 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -0.6
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5