3,5-dimethoxy-N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 852481
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(C/C=C/c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C25H32N2O4/c1-29-22-14-21(15-23(16-22)30-2)25(28)26-17-19-8-6-12-27(18-19)13-7-10-20-9-4-5-11-24(20)31-3/h4-5,7,9-11,14-16,19H,6,8,12-13,17-18H2,1-3H3,(H,26,28)/b10-7+
• InChIKey: YRHMMHDZALZIJI-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)benzamide
• Synonyms: 3,5-dimethoxy-N-({1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8735312
• LogD (pH = 7.4): 2.6457734
• Log P: 3.4379008
• Molar Refractivity: 124.5242 cm^3
• Polarizability: 47.512424 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -5.01
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6