(3R,4R)-4-(hydroxymethyl)-1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 322390
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N1(C[C@@H]([C@H](CC1)CO)O)Cc1cc(c2ncccc2)ccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H22N2O2/c21-13-16-7-9-20(12-18(16)22)11-14-4-3-5-15(10-14)17-6-1-2-8-19-17/h1-6,8,10,16,18,21-22H,7,9,11-13H2/t16-,18+/m1/s1
• InChIKey: SEDRMPRZHYAAJJ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-{[3-(pyridin-2-yl)phenyl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-[3-(2-pyridinyl)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4512205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4193832
• LogD (pH = 7.4): 0.354464
• Log P: 1.4753593
• Molar Refractivity: 87.013 cm^3
• Polarizability: 35.335796 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -1.19
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4