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

• ChemBase ID: 744469
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(N2CCC(CC2)(CO)CCCc2ccccc2)cc(C(=O)N)ccn1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H27N3O2/c22-20(26)18-8-12-23-19(15-18)24-13-10-21(16-25,11-14-24)9-4-7-17-5-2-1-3-6-17/h1-3,5-6,8,12,15,25H,4,7,9-11,13-14,16H2,(H2,22,26)
• InChIKey: FPMJXWSCCBHKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.865497
• LogD (pH = 7.4): 2.9319644
• Log P: 2.9328861
• Molar Refractivity: 104.56 cm^3
• Polarizability: 39.3841 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -4.21
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 7