(3-{1-[5-(2-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl}phenyl)methanamine

• ChemBase ID: 4311
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: c1(cc(ccc1)CN)C1CCN(C(=O)c2cc(CCc3ccccc3)cnc2)CC1
• Canonical SMILES: NCc1cccc(c1)C1CCN(CC1)C(=O)c1cncc(c1)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
• InChIKey: CCLHROFBSWWOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{1-[5-(2-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl}phenyl)methanamine
• IUPAC Traditional name: (3-{1-[5-(2-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl}phenyl)methanamine
• Synonyms: [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE

Database IDs

• PubChem SID: 46506605; 160967743
• PubChem CID: 657077

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9873094
• LogD (pH = 7.4): 1.9446238
• Log P: 3.986886
• Molar Refractivity: 122.3701 cm^3
• Polarizability: 46.859917 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.12
• LOG S: -5.7
• Solubility (Water): 8.03e-04 g/l

DETAILS

DrugBank - DB04764

Drug information: experimental