(3R,4R)-4-cyclobutyl-3-methyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase ID: 359642
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCC2)O)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C17H27N3O2/c1-3-5-15-14(10-18-19-15)16(21)20-9-8-17(22,12(2)11-20)13-6-4-7-13/h10,12-13,22H,3-9,11H2,1-2H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: MMZPYSDPQQJOHH-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7980448
• LogD (pH = 7.4): 1.7981561
• Log P: 1.7981948
• Molar Refractivity: 87.0099 cm^3
• Polarizability: 33.007668 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.13
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4