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

• ChemBase ID: 862923
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H25N3O2/c1-5-6-12-11(9-16-17-12)13(19)18-8-7-15(4,20)14(2,3)10-18/h9,20H,5-8,10H2,1-4H3,(H,16,17)/t15-/m0/s1
• InChIKey: AHFHKVQZWIBXJR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4689865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4220583
• LogD (pH = 7.4): 1.4221697
• Log P: 1.4222083
• Molar Refractivity: 79.5584 cm^3
• Polarizability: 30.055414 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: 1.61
• LOG S: -2.61
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3