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

• ChemBase ID: 623549
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: n1c(cc([nH]1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)C1CC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H27N3O2/c1-12-10-19(7-5-16(12,20)6-8-21-2)11-14-9-15(18-17-14)13-3-4-13/h9,12-13,20H,3-8,10-11H2,1-2H3,(H,17,18)/t12-,16-/m1/s1
• InChIKey: LQBQSICPCLCEOK-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3530481
• LogD (pH = 7.4): 0.33865067
• Log P: 0.7841302
• Molar Refractivity: 84.0955 cm^3
• Polarizability: 32.375683 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -0.8
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6