(R)-pyridin-4-yl({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol

• ChemBase ID: 4909
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1cc(ccc1[C@@H](O)c1ccncc1)OCCN1CCCC1
• Canonical SMILES: O[C@@H](c1ccncc1)c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1
• InChIKey: QQRJWLDQBNAQCC-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-pyridin-4-yl({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol
• IUPAC Traditional name: (R)-pyridin-4-yl({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol
• Synonyms: (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

Database IDs

• PubChem SID: 160968341; 99443729
• PubChem CID: 44129623

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.596673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2456977
• LogD (pH = 7.4): 0.4627961
• Log P: 2.0392346
• Molar Refractivity: 87.0231 cm^3
• Polarizability: 33.999954 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.19
• LOG S: -2.64
• Solubility (Water): 6.82e-01 g/l

DETAILS

DrugBank - DB07258

Drug information: experimental