(3R,4S)-3,4-dimethyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase ID: 862884
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H23N3O2/c1-4-5-12-11(8-15-16-12)13(18)17-7-6-14(3,19)10(2)9-17/h8,10,19H,4-7,9H2,1-3H3,(H,15,16)/t10-,14+/m1/s1
• InChIKey: YKGKXQUNTPOHKW-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9297068
• LogD (pH = 7.4): 0.9298182
• Log P: 0.9298567
• Molar Refractivity: 75.2155 cm^3
• Polarizability: 28.219213 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.04
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3