(2E)-3-(3-chlorophenyl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 720007
• Molecular Formular: C22H25ClN2O3
• Molecular Mass: 400.8985
• Monoisotopic Mass: 400.15537035
• SMILES: N1(C(=O)/C=C/c2cc(Cl)ccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-27-20-10-9-18(14-21(20)28-2)24-19-7-4-12-25(15-19)22(26)11-8-16-5-3-6-17(23)13-16/h3,5-6,8-11,13-14,19,24H,4,7,12,15H2,1-2H3/b11-8+
• InChIKey: YQAPSEDHMFCXIH-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chlorophenyl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-chlorophenyl)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 1-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-N-(3,4-dimethoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.52
• LOG S: -5.89
• Polar Surface Area: 50.8 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6173646
• LogD (pH = 7.4): 3.8023074
• Log P: 3.8052614
• Molar Refractivity: 113.9007 cm^3
• Polarizability: 43.006416 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6