2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase ID: 436167
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c(C#N)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccccc1C#N
• InChI: InChI=1S/C19H27N3O/c20-10-16-6-2-3-7-17(16)11-22-13-18(19(14-22)15-23)12-21-8-4-1-5-9-21/h2-3,6-7,18-19,23H,1,4-5,8-9,11-15H2/t18-,19-/m1/s1
• InChIKey: YENXHYJGYXQANR-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8170965
• LogD (pH = 7.4): -0.850763
• Log P: 1.6753508
• Molar Refractivity: 94.3351 cm^3
• Polarizability: 36.480457 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -1.95
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5