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

• ChemBase ID: 493583
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H27N3O2/c22-19(26)18-9-5-13-23-20(18)24-14-11-21(16-25,12-15-24)10-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,13,25H,4,8,10-12,14-16H2,(H2,22,26)
• InChIKey: GQZMAANTUYGEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.729715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7830603
• LogD (pH = 7.4): 2.930609
• Log P: 2.9328861
• Molar Refractivity: 104.56 cm^3
• Polarizability: 39.38564 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: 2.73
• LOG S: -4.11
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 7