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

• ChemBase ID: 780253
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: CCCn1ncc(c1C)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C18H32N4O2/c1-3-7-22-14(2)15(11-19-22)12-20-8-6-17(18(24)13-20)21-9-4-16(23)5-10-21/h11,16-18,23-24H,3-10,12-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: DWLSZXKHDTVICC-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9813802
• LogD (pH = 7.4): -1.8249019
• Log P: 0.07596535
• Molar Refractivity: 108.1989 cm^3
• Polarizability: 37.432648 Å^3
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -1.61
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 3