(2E)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(pyridin-2-yl)prop-2-en-1-one

• ChemBase ID: 628400
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)/C=C/c2ncccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)/C=C/c1ccccn1
• InChI: InChI=1S/C22H27N3O/c1-17(2)18-8-10-20(11-9-18)24-21-7-5-15-25(16-21)22(26)13-12-19-6-3-4-14-23-19/h3-4,6,8-14,17,21,24H,5,7,15-16H2,1-2H3/b13-12+
• InChIKey: UXBIFDGIJPQITP-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(pyridin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(pyridin-2-yl)prop-2-en-1-one
• Synonyms: N-(4-isopropylphenyl)-1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6367416
• LogD (pH = 7.4): 3.7755961
• Log P: 3.7775571
• Molar Refractivity: 107.7563 cm^3
• Polarizability: 40.67573 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -6.19
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4