(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 769235
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1[nH]nc(c1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C17H29N3O2/c1-12-10-20(11-16-13(2)18-19-14(16)3)7-6-17(12,21)15-4-8-22-9-5-15/h12,15,21H,4-11H2,1-3H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: PVPSICHUINVEBV-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3447561
• LogD (pH = 7.4): -0.64393234
• Log P: 0.69269675
• Molar Refractivity: 89.3531 cm^3
• Polarizability: 34.137405 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -1.18
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3