(3S,4R)-4-(hydroxymethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 597655
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: CCCn1ccnc1CN1CC[C@@H]([C@@H](C1)O)CO
• InChI: InChI=1S/C13H23N3O2/c1-2-5-16-7-4-14-13(16)9-15-6-3-11(10-17)12(18)8-15/h4,7,11-12,17-18H,2-3,5-6,8-10H2,1H3/t11-,12-/m1/s1
• InChIKey: XNYQGKXUOUYZKE-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5091535
• LogD (pH = 7.4): -0.38060462
• Log P: -0.28234112
• Molar Refractivity: 70.8568 cm^3
• Polarizability: 27.51878 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -0.11
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5