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

• ChemBase ID: 762687
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C19H27N3O/c20-10-16-5-4-6-17(9-16)11-22-13-18(19(14-22)15-23)12-21-7-2-1-3-8-21/h4-6,9,18-19,23H,1-3,7-8,11-15H2/t18-,19-/m1/s1
• InChIKey: YRRMSOHLBJRBKZ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.418181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4426546
• LogD (pH = 7.4): -1.0500855
• Log P: 1.6753508
• Molar Refractivity: 94.3351 cm^3
• Polarizability: 36.480125 Å^3
• Polar Surface Area: 50.5 Å^2

供应商提供(Chembridge)

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