2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase ID: 714417
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C21H25N3O/c22-16-19-8-12-23-20(15-19)24-13-10-21(17-25,11-14-24)9-4-7-18-5-2-1-3-6-18/h1-3,5-6,8,12,15,25H,4,7,9-11,13-14,17H2
• InChIKey: BDEAYFBBOZZQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]pyridine-4-carbonitrile
• Synonyms: 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]isonicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9381487
• LogD (pH = 7.4): 3.9383397
• Log P: 3.938342
• Molar Refractivity: 101.2032 cm^3
• Polarizability: 38.391827 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.87
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 6