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

• ChemBase ID: 715965
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H31N3O/c1-14-12-22(10-9-19(14,23)17-7-8-17)13-16-11-20-21-18(16)15-5-3-2-4-6-15/h11,14-15,17,23H,2-10,12-13H2,1H3,(H,20,21)/t14-,19+/m1/s1
• InChIKey: CUNQVBZOGAPJJG-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03924509
• LogD (pH = 7.4): 1.7785306
• Log P: 2.965428
• Molar Refractivity: 94.0541 cm^3
• Polarizability: 36.47718 Å^3
• Polar Surface Area: 52.15 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: 2.93
• LOG S: -3.01
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4