1-benzyl-N-methyl-N-[2-(pyridin-4-yl)ethyl]piperidine-2-carboxamide

• ChemBase ID: 572604
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C(C(=O)N(CCc2ccncc2)C)CCCC1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)C1CCCCN1Cc1ccccc1)CCc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-23(16-12-18-10-13-22-14-11-18)21(25)20-9-5-6-15-24(20)17-19-7-3-2-4-8-19/h2-4,7-8,10-11,13-14,20H,5-6,9,12,15-17H2,1H3
• InChIKey: GKWKXLVWKHQYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-methyl-N-[2-(pyridin-4-yl)ethyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-benzyl-N-methyl-N-[2-(pyridin-4-yl)ethyl]piperidine-2-carboxamide
• Synonyms: 1-benzyl-N-methyl-N-(2-pyridin-4-ylethyl)piperidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.21
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.16

JChem

• Molar Refractivity: 101.3989 cm^3
• Polarizability: 39.46252 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26916322
• LogD (pH = 7.4): 2.1456075
• Log P: 2.8908198