(2E)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(pyridin-3-yl)prop-2-enamide

• ChemBase ID: 864949
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)/C=C/c1cnccc1
• Canonical SMILES: CN(C(=O)/C=C/c1cccnc1)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-24(22(26)12-11-20-9-5-14-23-17-20)21-10-6-15-25(18-21)16-13-19-7-3-2-4-8-19/h2-5,7-9,11-12,14,17,21H,6,10,13,15-16,18H2,1H3/b12-11+
• InChIKey: IYGQQGPQDRDOGC-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(pyridin-3-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(pyridin-3-yl)prop-2-enamide
• Synonyms: (2E)-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-3-(3-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.05244801
• LogD (pH = 7.4): 1.7248503
• Log P: 3.0561666
• Molar Refractivity: 107.1165 cm^3
• Polarizability: 41.07159 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -3.64
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6